Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of the electron-phonon self-energy in naphthalene crystals. We compute the zero-point renormalization and temperature dependence of the fundamental band gap, and the resulting scattering lifetimes of electronic states near the valence- and conduction-band edges employing density functional theory. Further, our calculated phonon renormalization of the $GW$-corrected quasiparticle band structure predicts a fundamental band gap of 5 eV for naphthalene at room temperature, in good agreement with experiments. From our calculated phonon-induced electron lifetimes, we obtain the temperature-dependent mobilities of electrons and holes in good agreement with experimental measurements at room temperatures. Finally, we show that an approximate energy self-consistent computational scheme for the electron-phonon self-energy leads to the prediction of strong satellite bands in the electronic band structure. We find that a single calculation of the self-energy can reproduce the self-consistent results of the band gap renormalization and electrical mobilities for naphthalene, provided that the on-the-mass-shell approximation is used, i.e., if the self-energy is evaluated at the bare eigenvalues.
We investigate the direct-current response of crystalline organic semiconductors in the presence of finite external electric fields by the quantum-classical Ehrenfest dynamics complemented with instantaneous decoherence corrections (IDC). The IDC is carried out in the real-space representation with the energy-dependent reweighing factors to account for both intermolecular decoherence and energy relaxation by which conduction occurs. In this way, both the diffusion and drift motion of charge carriers are described in a unified framework. Based on an off-diagonal electron-phonon coupling model f…
The last decade has seen a flurry of studies related to graphene nanoribbons owing to their potential applications in the quantum realm. However, little experimental work has been reported towards nanoribbons of other 2D materials due to the absence of synthesis routes. Here, we propose a universal approach to synthesize high-quality networks of nanoribbons from arbitrary 2D materials while maintaining high crystallinity, sufficient yield, narrow size distribution, and straight-forward device integrability. The wide applicability of this technique is demonstrated by fabricating MoS2, WS2, WSe2…
With an indirect band gap in the visible and a direct band gap at a much higher energy, boron phosphide (BP) holds promise as an unconventional p-type transparent conductor. Previous experimental reports deal almost exclusively with epitaxial, nominally undoped BP films by chemical vapor deposition. High hole concentrations were often observed, but it is unclear if native defects alone can be responsible for it. Besides, the feasibility of alternative deposition techniques has not been clarified and optical characterization is generally lacking. In this work, we demonstrate reactive sputtering…
Owing to its superior visible light absorption and high chemical stability, chalcogenide perovskite barium zirconium sulfide has attracted significant attention in the past few years as a potential alternative to hybrid halide perovskites for optoelectronics. However, the high processing temperatures of BaZrS3 thin films at above 1000 C severely limits their potential for device applications. Herein, we report the synthesis of BaZrS3 thin films at temperatures as low as 500 C, by changing the chemical reaction pathway. The single phase BaZrS3 thin film was confirmed by X-ray diffraction and Ra…
Platinum ditelluride has recently been characterized, based on angle-resolved photoemission spectroscopy data and electronic band structure calculations, as a possible representative of type-II Dirac semimetals. Here, we report on the magnetotransport behavior (electrical resistivity, Hall effect) in this compound, investigated on high-quality single-crystalline specimens. The magnetoresistance (MR) of PtTe$_2$ is large (over $3000\%$ at $T=1.8$ K in $B=9$ T) and unsaturated in strong fields in the entire temperature range studied. The MR isotherms obey a Kohler's type scaling with the exponen…
First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin（德克萨斯大学奥斯汀分校奥登计算工程与科学学院）；Department of Physics, The University of Texas at Austin（德克萨斯大学奥斯汀分校物理系）；University of California, Berkeley（加州大学伯克利分校）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Mork Family Department of Chemical Engineering and Materials Science, University of Southern California（南加州大学莫克家族化学工程与材料科学系）
Weyl Semimetals (WSMs), a recently discovered topological state of matter, exhibit an electronic structure governed by linear band dispersions and degeneracy (Weyl) points leading to rich physical phenomena, which are yet to be exploited in thin film devices. While WSMs were established in the monopnictide compound family several years ago, the growth of thin films has remained a challenge. Here, we report the growth of epitaxial thin films of NbP and TaP by means of molecular beam epitaxy. Single crystalline films are grown on MgO (001) substrates using thin Nb (Ta) buffer layers, and are fou…
Ultrawide-band-gap (UWBG) semiconductors are promising for fast, compact, and energy-efficient power-electronics devices. Their wider band gaps result in higher breakdown electric fields that enable high-power switching with a lower energy loss. Yet, the leading UWBG semiconductors suffer from intrinsic materials limitations with regards to their doping asymmetry that impedes their adoption in CMOS technology. Improvements in the ambipolar doping of UWBG materials will enable a wider range of applications in power electronics as well as deep- UV optoelectronics. These advances can be accomplis…
Electrical and thermal magnetotransport in altermagnetic CrSb
Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿罗森多夫亥姆霍兹中心）；Würzburg-Dresden Cluster of Excellence ctd.qmat（维尔茨堡-德累斯顿卓越集群 ctd.qmat）；Technische Universität Dresden（德累斯顿工业大学）；Czech Academy of Sciences（捷克科学院）；Institute of Physics, Czech Academy of Sciences（捷克科学院物理研究所）；Charles University（查理大学）；Faculty of Mathematics and Physics, Charles University（查理大学数学与物理学院）；Leibniz Institute for Solid State and Materials Research, IFW Dresden（德累斯顿IFW莱布尼兹固态与材料研究研究所）；ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory（STFC拉瑟福德阿普尔顿实验室ISIS中子与μ子源）
