2021 |
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 | Marios Zacharias; Hélène Seiler; Fabio Caruso; Daniela Zahn; Feliciano Giustino; Pantelis C Kelires; Ralph Ernstorfer Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids Journal Article In: Phys. Rev. Lett., vol. 127, pp. 207401, 2021. @article{PhysRevLett.127.207401,Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as nonequilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multiphonon processes. Here, we develop an efficient first-principles methodology for calculating the all-phonon quantum mechanical structure factor of solids. We demonstrate our method by obtaining excellent agreement between measurements and calculations of the diffuse scattering patterns of black phosphorus, showing that multiphonon processes play a substantial role. The present approach constitutes a step towards the interpretation of static and time-resolved electron, x-ray, and neutron inelastic scattering data. |
 | Marios Zacharias; Hélène Seiler; Fabio Caruso; Daniela Zahn; Feliciano Giustino; Pantelis C Kelires; Ralph Ernstorfer Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials Journal Article In: Physical Review B, vol. 104, no. 20, 2021, ISSN: 2469-9969. @article{2021,Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS2), bulk MoS2, and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe2, WSe2, WS2, graphene, and CdI2, rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. The present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments. |
 | Samuel Poncé; Francesco Macheda; Elena Roxana Margine; Nicola Marzari; Nicola Bonini; Feliciano Giustino First-principles predictions of Hall and drift mobilities in semiconductors Journal Article In: Physical Review Research, vol. 3, no. 4, 2021, ISSN: 2643-1564. @article{2021b,Carrier mobility is at the root of our understanding of electronic devices. We present a unified methodology for the parameter-free calculations of phonon-limited drift and Hall carrier mobilities in real materials within the framework of the Boltzmann transport equation. This approach enables accurate and parameter-free calculations of the intrinsic mobility and will find applications in the design of electronic devices under realistic conditions of strain and temperature. The methodology exploits a novel approach for incorporating the effect of long-range quadrupole fields in the electron-phonon scattering rates and capitalizes on a rigorous and efficient procedure for numerical convergence. The accuracy reached in this work allows us to assess the impact of common approximations employed in transport calculations, including the role of exchange and correlation functionals, spin-orbit coupling, pseudopotentials, Wannier interpolation, Brillouin-zone sampling, dipole and quadrupole corrections, and the relaxation-time approximation. We study diamond, silicon, GaAs, 3C-SiC, AlP, GaP, c-BN, AlAs, AlSb, and SrO, and find that our most accurate calculations predict Hall mobilities significantly larger than the experimental data in the case of SiC, AlAs, and GaP. We identify possible improvements to the theoretical and computational frameworks to reduce this discrepancy, and we argue that new experimental data are needed to perform a meaningful comparison, since almost all existing data are more than two decades old. By setting tight standards for reliability and reproducibility, the present work aims to facilitate validation and verification of data and software towards predictive calculations of transport phenomena in semiconductors. |
 | Chelsea Q Xia; Samuel Poncé; Jiali Peng; Aleksander M Ulatowski; Jay B Patel; Adam D Wright; Rebecca L Milot; Hans Kraus; Qianqian Lin; Laura M Herz; Feliciano Giustino; Michael B Johnston Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI3 single-crystal and polycrystalline perovskites Journal Article In: Journal of Physics: Materials, vol. 4, no. 4, pp. 044017, 2021. @article{Xia_2021,Metal-halide perovskite semiconductors have attracted intense interest over the past decade, particularly for applications in photovoltaics. Low-energy optical phonons combined with significant crystal anharmonicity play an important role in charge-carrier cooling and scattering in these materials, strongly affecting their optoelectronic properties. We have observed optical phonons associated with Pb–I stretching in both MAPbI3 single crystals and polycrystalline thin films as a function of temperature by measuring their terahertz conductivity spectra with and without photoexcitation. An anomalous bond hardening was observed under above-bandgap illumination for both single-crystal and polycrystalline MAPbI3. First-principles calculations reproduced this photo-induced bond hardening and identified a related lattice contraction (photostriction), with the mechanism revealed as Pauli blocking. For single-crystal MAPbI3, phonon lifetimes were significantly longer and phonon frequencies shifted less with temperature, compared with polycrystalline MAPbI3. We attribute these differences to increased crystalline disorder, associated with grain boundaries and strain in the polycrystalline MAPbI3. Thus we provide fundamental insight into the photoexcitation and electron–phonon coupling in MAPbI3. |
 | Viet-Anh Ha; George Volonakis; Hyungjun Lee; Marios Zacharias; Feliciano Giustino Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6 Journal Article In: The Journal of Physical Chemistry C, vol. 125, no. 39, pp. 21689-21700, 2021. @article{doi:10.1021/acs.jpcc.1c06542,The lead-free halide double perovskite Cs2InAgCl6 was recently designed in silico and subsequently synthesized in the lab. This perovskite is a wide-gap semiconductor with a direct band gap and exhibits extraordinary photoluminescence in the visible range upon Na doping. The light emission properties of Cs2InAgCl6 have successfully been exploited to fabricate stable single-emitter-based white-light LEDs with near unity quantum efficiency. An intriguing puzzle in the photophysics of this compound is that the onset of optical absorption is around 3 eV, but the luminescence peak is found around 2 eV. As a first step toward elucidating this mismatch and clarifying the atomic-scale mechanisms underpinning the observed luminescence, here, we report a detailed investigation of the quasiparticle band structure of Cs2InAgCl6 as well as the phonon-induced renormalization of the band structure. We perform calculations of bang gaps and effective masses using the GW method, and we calculate the phonon-induced band structure renormalization using the special displacement method. We find that GW calculations are rather sensitive to the functional used in the density functional theory calculations and that self-consistency on the eigenvalues is necessary to achieve quantitative agreement with experiments. Our most accurate band gap at room temperature is in the range of 3.1–3.2 eV and includes a phonon-induced gap renormalization of 0.2 eV. By computing the phonon-induced mass enhancement, we find that the electron carriers are in the weak polaronic coupling regime, while hole carriers are in the intermediate coupling regime as a result of the localized and directional nature of the Ag eg 4d states at the valence band top. |
 | Kevin Hurlbutt; Feliciano Giustino; Mauro Pasta; George Volonakis Electronic Structure and Electron-Transport Properties of Three Metal Hexacyanoferrates Journal Article In: Chemistry of Materials, vol. 33, no. 17, pp. 7067-7074, 2021. @article{doi:10.1021/acs.chemmater.1c02183,Metal hexacyanometallates, or Prussian blue analogs (PBAs), are active materials in important electrochemical technologies, including next-generation sodium- and potassium-ion batteries. They have tunable properties, including reduction potential, ionic conductivity, and color. However, little is known about their electronic conductivities. In this work, we use density-functional theory to model the electronic structure and to explore the likely electron-conduction mechanism in three promising cathodes (manganese, iron, and cobalt hexacyanoferrate) in each of three oxidation states. First, we demonstrate that hybrid functionals reliably reproduce experimentally observed spin configurations and geometric phase changes. We confirm these materials are semiconductors or insulators with band gaps ranging from 1.90 eV up to 4.94 eV. We further identify that for most of the compounds, the electronic band edges originate from carbon-coordinated iron orbitals, suggesting that doping at the carbon-coordinated site may strongly affect carrier conductivity. Finally, we calculate charge-carrier effective masses, which we find are very heavy. This study is an important foundation for making electronic conductivity a tunable PBA material property. |
 | Sai Mu; Andrew J E Rowberg; Joshua Leveillee; Feliciano Giustino; Chris G Van de Walle First-principles study of electron transport in ScN Journal Article In: Physical Review B, vol. 104, no. 7, 2021, ISSN: 2469-9969. @article{2021c,We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy. Electron-phonon scattering is assessed by explicitly computing the q-dependent electron-phonon matrix elements, with the inclusion of the long-range electrostatic interaction. The influence of free-carrier screening on the electron transport is assessed using the random-phase approximation. We find a notable enhancement of electron mobility when the carrier concentration exceeds 1020 cm−3. We calculate the room-temperature electron mobility in ScN to be 587 cm2/Vs at low carrier concentrations. When the carrier concentration is increased, the electron mobility starts to decrease significantly around n = 1019 cm−3 and drops to 240 cm2/Vs at n = 1021 cm−3. We also explore the influence of strain in (111)- and (100)-oriented ScN films. For (111) films, we find that a 1.0% compressive epitaxial strain increases the in-plane mobility by 72 cm2/Vs and the out-ofplane mobility by 50 cm2/Vs. For (100) films, a 1.0% compressive epitaxial strain increases the out-of-plane mobility by as much as 172 cm2/Vs, but has a weak impact on the in-plane mobility. Our study sheds light on electron transport in ScN at different electron concentrations and shows how strain engineering could increase the electron mobility |
 | Joshua Leveillee; George Volonakis; Feliciano Giustino Phonon-Limited Mobility and Electron–Phonon Coupling in Lead-Free Halide Double Perovskites Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 18, pp. 4474-4482, 2021, (PMID: 33956454). @article{doi:10.1021/acs.jpclett.1c00841,Lead-free halide double perovskites have attracted considerable attention as complements to lead-based halide perovskites in a range of optoelectronic applications. Experiments on Cs2AgBiBr6 indicate carrier mobilities in the range of 0.3−11 cm2 /(V s) at room temperature, considerably lower than in lead-based perovskites. The origin of low mobilities is currently unclear, calling for an atomic-scale investigation. We report state-of-the-art ab initio calculations of the phonon-limited mobility of charge carriers in lead-free halide double perovskites Cs2AgBiX6 (X = Br, Cl). For Cs2AgBiBr6, we obtain room temperature electron and hole mobilities of 17 and 14 cm2/(V s), respectively, in line with experiments. We demonstrate that the cause for the lower mobility of this compound, compared to CH3NH3PbI3, resides in the heavier carrier effective masses. A mode-resolved analysis of scattering rates reveals the predominance of Fröhlich electron−phonon scattering, similar to lead-based perovskites. Our results indicate that, to increase the mobility of lead-free perovskites, it is necessary to reduce the effective masses, for example by cation engineering |
 | Tianlun Allan Huang; Marios Zacharias; Kirk D Lewis; Feliciano Giustino; Sahar Sharifzadeh Exciton–Phonon Interactions in Monolayer Germanium Selenide from First Principles Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 15, pp. 3802-3808, 2021, (PMID: 33848154). @article{doi:10.1021/acs.jpclett.1c00264,We investigate from first principles exciton–phonon interactions in monolayer germanium selenide, a direct gap two-dimensional semiconductor. By combining the Bethe–Salpeter approach and the special displacement method, we explore the phonon-induced renormalization of the exciton wave functions, excitation energies, and oscillator strengths. We determine a renormalization of the optical gap of 0.1 eV at room temperature, which results from the coupling of the exciton with both acoustic and optical phonons, with the strongest coupling to optical phonons at ∼100 cm–1. We also find that the exciton–phonon interaction is similar between monolayer and bulk GeSe. Overall, we demonstrate that the combination of many-body perturbation theory and special displacements offers a new route to investigate electron–phonon couplings in excitonic spectra, the resulting band gap renormalization, and the nature of phonons that couple to the exciton. |
 | Chelsea Q Xia; Jiali Peng; Samuel Poncé; Jay B Patel; Adam D Wright; Timothy W Crothers; Mathias Uller Rothmann; Juliane Borchert; Rebecca L Milot; Hans Kraus; Qianqian Lin; Feliciano Giustino; Laura M Herz; Michael B Johnston Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 14, pp. 3607-3617, 2021, (PMID: 33822630). @article{doi:10.1021/acs.jpclett.1c00619,Semiconducting polycrystalline thin films are cheap to produce and can be deposited on flexible substrates, yet high-performance electronic devices usually utilize singlecrystal semiconductors, owing to their superior charge-carrier mobilities and longer diffusionlengths. Here we show that the electrical performance of polycrystalline films of metal-halide perovskites (MHPs) approaches that of single crystals at room temperature. Combining temperature-dependent terahertz conductivity measurements and ab initio calculations we uncover a complete picture of the origins of charge-carrier scattering in single crystals and polycrystalline films of CH3NH3PbI3. We show that Fröhlich scattering of charge carriers with multiple phonon modes is the dominant mechanism limiting mobility, with grain-boundary scattering further reducing mobility in polycrystalline films. We reconcile the large discrepancy in charge-carrier diffusion lengths between single crystals and films by considering photon reabsorption. Thus, polycrystalline films of MHPs offer great promise for devices beyond solar cells, including light-emitting diodes and modulators. |
 | Nourdine Zibouche; Martin Schlipf; Feliciano Giustino GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment Journal Article In: Phys. Rev. B, vol. 103, pp. 125401, 2021. @article{PhysRevB.103.125401,Monolayers of transition-metal dichalcogenides (TMDs) hold great promise as future nanoelectronic and optoelectronic devices. An essential feature for achieving high device performance is the use of suitable supporting substrates, which can affect the electronic and optical properties of these two-dimensional (2D) materials. Here, we perform many-body GW calculations using the SternheimerGW method to investigate the quasiparticle band structure of monolayer MoS2 subject to an effective dielectric screening model, which is meant to approximately describe substrate polarization in real device applications. We show that, within this model, the dielectric screening has a sizable effect on the quasiparticle band gap; for example, the gap renormalization is as large as 250 meV for MoS2 with model screening corresponding to SiO2. Within the G0W0 approximation, we also find that the inclusion of the effective screening induces a direct band gap, in contrast to the unscreened monolayer. We also find that the dielectric screening induces an enhancement of the carrier effective masses by as much as 27% for holes, shifts plasmon satellites, and redistributes quasiparticle weight. Our results highlight the importance of the dielectric environment in the design of 2D TMD-based devices. |
 | Laura Schade; Suhas Mahesh; George Volonakis; Marios Zacharias; Bernard Wenger; Felix Schmidt; Sameer Vajjala Kesava; Dharmalingam Prabhakaran; Mojtaba Abdi-Jalebi; Markus Lenz; Feliciano Giustino; Giulia Longo; Paolo G Radaelli; Henry J Snaith Crystallographic, Optical, and Electronic Properties of the Cs2AgBi1–xInxBr6 Double Perovskite: Understanding the Fundamental Photovoltaic Efficiency Challenges Journal Article In: ACS Energy Letters, vol. 6, no. 3, pp. 1073-1081, 2021. @article{doi:10.1021/acsenergylett.0c02524,We present a crystallographic and optoelectronic study of the double perovskite Cs2AgBi1–xInxBr6. From structural characterization we determine that the indium cation shrinks the lattice and shifts the cubic-to-tetragonal phase transition point to lower temperatures. The absorption onset is shifted to shorter wavelengths upon increasing the indium content, leading to wider band gaps, which we rationalize through first-principles band structure calculations. Despite the unfavorable band gap shift, we observe an enhancement in the steady-state photoluminescence intensity, and n-i-p photovoltaic devices present short-circuit current greater than that of neat Cs2AgBiBr6 devices. In order to evaluate the prospects of this material as a solar absorber, we combine accurate absorption measurements with thermodynamic modeling and identify the fundamental limitations of this system. Provided radiative efficiency can be increased and the choice of charge extraction layers are specifically improved, this material could prove to be a useful wide band gap solar absorber. |
 | Murali Gedda; Emre Yengel; Hendrik Faber; Fabian Paulus; Joshua A Kreß; Ming-Chun Tang; Siyuan Zhang; Christina A Hacker; Prashant Kumar; Dipti R Naphade; Yana Vaynzof; George Volonakis; Feliciano Giustino; Thomas D Anthopoulos Ruddlesden–Popper-Phase Hybrid Halide Perovskite/Small-Molecule Organic Blend Memory Transistors Journal Article In: Advanced Materials, vol. 33, no. 7, pp. 2003137, 2021. @article{https://doi.org/10.1002/adma.202003137,Abstract Controlling the morphology of metal halide perovskite layers during processing is critical for the manufacturing of optoelectronics. Here, a strategy to control the microstructure of solution-processed layered Ruddlesden–Popper-phase perovskite films based on phenethylammonium lead bromide ((PEA)2PbBr4) is reported. The method relies on the addition of the organic semiconductor 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) into the perovskite formulation, where it facilitates the formation of large, near-single-crystalline-quality platelet-like (PEA)2PbBr4 domains overlaid by a ≈5-nm-thin C8-BTBT layer. Transistors with (PEA)2PbBr4/C8-BTBT channels exhibit an unexpectedly large hysteresis window between forward and return bias sweeps. Material and device analysis combined with theoretical calculations suggest that the C8-BTBT-rich phase acts as the hole-transporting channel, while the quantum wells in (PEA)2PbBr4 act as the charge storage element where carriers from the channel are injected, stored, or extracted via tunneling. When tested as a non-volatile memory, the devices exhibit a record memory window (>180 V), a high erase/write channel current ratio (104), good data retention, and high endurance (>104 cycles). The results here highlight a new memory device concept for application in large-area electronics, while the growth technique can potentially be exploited for the development of other optoelectronic devices including solar cells, photodetectors, and light-emitting diodes. |
2020 |
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 | Francesco Macheda; Samuel Poncé; Feliciano Giustino; Nicola Bonini Theory and Computation of Hall Scattering Factor in Graphene Journal Article In: Nano Letters, vol. 20, no. 12, pp. 8861-8865, 2020, (PMID: 33226824). @article{doi:10.1021/acs.nanolett.0c03874,The Hall scattering factor, r, is a key quantity for establishing carrier concentration and drift mobility from Hall measurements; in experiments, it is usually assumed to be 1. In this paper, we use a combination of analytical and ab initio modeling to determine r in graphene. Although at high carrier densities r ≈ 1 in a wide temperature range, at low doping the temperature dependence of r is very strong with values as high as 4 below 300 K. These high values are due to the linear bands around the Dirac cone and the carrier scattering rates due to acoustic phonons. At higher temperatures, r can instead become as low as 0.5 due to the contribution of both holes and electrons and the role of optical phonons. Finally, we provide a simple analytical model to compute accurately r in graphene in a wide range of temperatures and carrier densities. |
 | Adam Wright; George Volonakis; Juliane Borchert; Christopher Davies; Feliciano Giustino; Michael B Johnston; Laura M Herz Intrinsic quantum confinement in formamidinium lead triiodide perovskite Journal Article In: Nature Materials, vol. 19, no. 11, pp. 1201-1206, 2020. @article{Wright2020,Understanding the electronic energy landscape in metal halide perovskites is essential for further improvements in their promising performance in thin-film photovoltaics. Here, we uncover the presence of above-bandgap oscillatory features in the absorption spectra of formamidinium lead triiodide thin films. We attribute these discrete features to intrinsically occurring quantum confinement effects, for which the related energies change with temperature according to the inverse square of the intrinsic lattice parameter, and with peak index in a quadratic manner. By determining the threshold film thickness at which the amplitude of the peaks is appreciably decreased, and through ab initio simulations of the absorption features, we estimate the length scale of confinement to be 10–20 nm. Such absorption peaks present a new and intriguing quantum electronic phenomenon in a nominally bulk semiconductor, offering intrinsic nanoscale optoelectronic properties without necessitating cumbersome additional processing steps. |
 | N B Brookes; D Betto; K Cao; Yi Lu; K Kummer; F Giustino Spin waves in metallic iron and nickel measured by soft x-ray resonant inelastic scattering Journal Article In: Phys. Rev. B, vol. 102, pp. 064412, 2020. @article{PhysRevB.102.064412,The spin-wave dispersions in iron and nickel along the [111] direction are determined using soft x-ray resonant inelastic x-ray scattering (RIXS). For iron, a 10-nm thin film was studied and, over the limited q range accessible, the peaks disperse as expected for a spin wave and in agreement with inelastic neutron scattering (INS) results. At the higher q values damping is observed with the peaks weakening and broadening. This damping is less pronounced than in the INS studies. The RIXS results are also compared with ab initio spin fluctuation calculations. The calculations slightly underestimate the energy dispersion and the damping is larger than in the measurement. Nevertheless, the agreement between the RIXS results, INS studies, and the theory is quite satisfactory. For the single crystal of nickel, the measured q dispersion flattens out rapidly and the peaks broaden. The strong damping effect is reproduced by the spin fluctuation calculations but the energy of the peaks is largely overestimated. Nevertheless, the flattening of the dispersion is not reproduced by the calculations and, although similar effects were observed in early INS experiments, they are not seen in more recent work. Possible reasons for this are discussed. These measurements show that using soft x-ray RIXS to study spin fluctuations in metallic systems, which are in general very challenging for the technique, has much promise. More interestingly, since the iron measurements were performed on a 10-nm thin film, the study opens the possibility to study tailor-made thin-film samples, which cannot be easily studied by other techniques. Combining these studies with state-of-the-art ab initio calculations opens up interesting prospects for testing our understanding of spin waves in metallic systems. |
 | H. Paudyal; S. Poncé; F. Giustino; E. R. Margine Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory Journal Article In: Physical Review B, vol. 101, pp. 214515, 2020. BibTeX | Links: @article{Paudyal2020, |
 | M.-A. Husanu; L. Vistoli; C. Verdi; A. Sander; V. Garcia; J. Rault; F. Bisti; T. Schmitt; F. Giustino; A. S. Mishchenko; M. Bibes; V. N. Strocov Electron-polaron dichotomy of charge carriers in perovskite oxides Journal Article In: Communications Physics, vol. 3, pp. s42005-020-0330-6, 2020. BibTeX | Links: @article{Husanu2020, |
 | Marios Zacharias; Feliciano Giustino Theory of the special displacement method for electronic structure calculations at finite temperature Journal Article In: Physical Review Research, vol. 2, pp. 013357, 2020. BibTeX | Links: @article{Zacharias2020, |
 | Samuel Poncé; Wenbin Li; Sven Reichardt; Feliciano Giustino First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Journal Article In: Reports on Progress in Physics, vol. 83, no. 3, pp. 036501, 2020. BibTeX | Links: @article{Ponce2020, |
Publicationssysnet2020-01-15T03:21:00+00:00
2021 |
|
| Efficient First-Principles Methodology for the Calculation of the All-Phonon Inelastic Scattering in Solids Journal Article In: Phys. Rev. Lett., vol. 127, pp. 207401, 2021. |
| Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials Journal Article In: Physical Review B, vol. 104, no. 20, 2021, ISSN: 2469-9969. |
| First-principles predictions of Hall and drift mobilities in semiconductors Journal Article In: Physical Review Research, vol. 3, no. 4, 2021, ISSN: 2643-1564. |
| Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI3 single-crystal and polycrystalline perovskites Journal Article In: Journal of Physics: Materials, vol. 4, no. 4, pp. 044017, 2021. |
| Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6 Journal Article In: The Journal of Physical Chemistry C, vol. 125, no. 39, pp. 21689-21700, 2021. |
| Electronic Structure and Electron-Transport Properties of Three Metal Hexacyanoferrates Journal Article In: Chemistry of Materials, vol. 33, no. 17, pp. 7067-7074, 2021. |
| First-principles study of electron transport in ScN Journal Article In: Physical Review B, vol. 104, no. 7, 2021, ISSN: 2469-9969. |
| Phonon-Limited Mobility and Electron–Phonon Coupling in Lead-Free Halide Double Perovskites Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 18, pp. 4474-4482, 2021, (PMID: 33956454). |
| Exciton–Phonon Interactions in Monolayer Germanium Selenide from First Principles Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 15, pp. 3802-3808, 2021, (PMID: 33848154). |
| Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors Journal Article In: The Journal of Physical Chemistry Letters, vol. 12, no. 14, pp. 3607-3617, 2021, (PMID: 33822630). |
| GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment Journal Article In: Phys. Rev. B, vol. 103, pp. 125401, 2021. |
| Crystallographic, Optical, and Electronic Properties of the Cs2AgBi1–xInxBr6 Double Perovskite: Understanding the Fundamental Photovoltaic Efficiency Challenges Journal Article In: ACS Energy Letters, vol. 6, no. 3, pp. 1073-1081, 2021. |
| Ruddlesden–Popper-Phase Hybrid Halide Perovskite/Small-Molecule Organic Blend Memory Transistors Journal Article In: Advanced Materials, vol. 33, no. 7, pp. 2003137, 2021. |
2020 |
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| Theory and Computation of Hall Scattering Factor in Graphene Journal Article In: Nano Letters, vol. 20, no. 12, pp. 8861-8865, 2020, (PMID: 33226824). |
| Intrinsic quantum confinement in formamidinium lead triiodide perovskite Journal Article In: Nature Materials, vol. 19, no. 11, pp. 1201-1206, 2020. |
| Spin waves in metallic iron and nickel measured by soft x-ray resonant inelastic scattering Journal Article In: Phys. Rev. B, vol. 102, pp. 064412, 2020. |
| Superconducting properties of MoTe2 from ab initio anisotropic Migdal-Eliashberg theory Journal Article In: Physical Review B, vol. 101, pp. 214515, 2020. |
| Electron-polaron dichotomy of charge carriers in perovskite oxides Journal Article In: Communications Physics, vol. 3, pp. s42005-020-0330-6, 2020. |
| Theory of the special displacement method for electronic structure calculations at finite temperature Journal Article In: Physical Review Research, vol. 2, pp. 013357, 2020. |
| First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Journal Article In: Reports on Progress in Physics, vol. 83, no. 3, pp. 036501, 2020. |