Lattice vibrations of point defects are essential for understanding non-radiative electron and hole capture in semiconductors as they govern properties including persistent photoconductivity and Shockley-Read-Hall recombination rate. Although the harmonic approximation is sufficient to describe a defect with small lattice relaxation, for cases of large lattice relaxation it is likely to break down. We describe a first-principles procedure to account for anharmonic carrier capture and apply it to the important case of the \textit{DX} center in GaAs. This is a system where the harmonic approximation grossly fails. Our treatment of the anharmonic Morse-like potentials accurately describes the observed electron capture barrier, predicting the absence of quantum tunnelling at low temperature, and a high hole capture rate that is independent of temperature. The model also explains the origin of the composition-invariant electron emission barrier. These results highlight an important shortcoming of the standard approach for describing point defect ionization that is accompanied by large lattice relaxation, where charge transfer occurs far from the equilibrium configuration.
Band-like Carriers in a Soft, Anharmonic Lattice: Lead-Halide Perovskites
Pohang Accelerator Laboratory, POSTECH（浦项加速器实验室，浦项科技大学）；YUHS-KRIBB Medical Convergence Research Institute, College of Medicine, Yonsei University（延世大学医学院佑山-韩国生命科学研究院医学融合研究所）；Department of Physics, University of Seoul（首尔大学物理系）；Global Institute of Future Technology, Shanghai Jiao Tong University（上海交通大学未来技术学院）
Ab initio-based Deep-Learning Prediction of Carrier Mobility in Strongly Anharmonic Materials
The NOMAD Laboratory at BIFOLD Technical University of Berlin（柏林工业大学BIFOLD NOMAD实验室）；College of Future Information Technology and State Key Laboratory of Photovoltaic Science and Technology, Fudan University（复旦大学未来信息技术学院与光伏科学与技术国家重点实验室）；Department of Physics, Tsinghua University（清华大学物理系）；State Key Laboratory of Low Dimensional Quantum Physics, Tsinghua University（清华大学低维量子物理国家重点实验室）；Frontier Science Center for Quantum Information, Tsinghua University（清华大学量子信息前沿科学中心）；School of Materials Science and Engineering, Chonnam National University（全南国立大学材料科学与工程学）
Probing Anharmonic and Heterogeneous Carrier Dynamics Across Sublattice Melting in a Minimal Model Superionic Conductor
The University of Osaka（大阪大学）；Nagoya University（名古屋大学）；National Institute of Advanced Industrial Science and Technology（产业技术综合研究所）；RIKEN（理化学研究所）；Institute of Integrated Research, Institute of Science Tokyo（东京科学大学综合研究机构）
Importance of nonlinear long-range electron-phonon interaction for the carrier mobility of anharmonic halide perovskites
Universiteit Antwerpen（安特卫普大学）；Université catholique de Louvain（天主教鲁汶大学）；WEL Research Institute（WEL研究所）；University of Vienna（维也纳大学）；Alma Mater Studiorum - Università di Bologna（博洛尼亚大学）
Impact of carrier localization on recombination in InGaN quantum wells and the efficiency of nitride light-emitting diodes: insights from theory and numerical simulations
Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
Intrinsic Carrier Losses in Tellurium Due to Radiative and Auger Recombinations
完全微观多体模型的基础上输入的第一性原理密度泛函理论被用来计算由于辐射和俄歇重组散装碲的载流子损耗。它示出，俄歇过程占主导地位的损失的载流子密度的范围内的典型的激光器的应用。俄歇损耗主要取决于$H_6$价带的能量位置。在50 $\,$ K（100 $\,$ K）的低温下，俄歇系数$C$在这些带和价带边缘之间的公开距离范围内变化约六（三）个数量级。如果距离小于或大于带隙，则分别找到这些范围的高端和低端处的$C$的值。在室温下，灵敏度降低到大约四倍，$C$值在$0.4$和$1.6\times 10^{-27}$ cm $^6$ s $^{-1}$之间。这里，辐射损耗对于高达约$10^{16}/$ cm $^3$的载流子密度占主导地位，损耗系数为$B\approx 10^{-11}$ cm $^3$ s $^{-1}$。辐射损失比典型的块状III-V材料低大约两到三倍。
Imaging non-radiative point defects buried in quantum wells using cathodoluminescence
晶体点缺陷（PD）会显著降低光电半导体器件的效率，其中许多器件是基于量子阱（QW）异质结构。然而，空间分辨的个人非辐射PD埋在这样的量子阱迄今尚未得到证明。在这里，使用高分辨率的阴极射线发光（CL）和特定的样品设计，我们在空间上解决，图像，并分析非辐射PD在InGaN/GAN量子阱。我们确定了两种不同类型的PD与温度的对比行为，并测量其密度从$10^{14}$ cm $^{-3}$高达$10^{16}$ cm $^{-3}$。我们的CL图像清楚地说明了PD和载流子动力学之间的相互作用以及：增加PD浓度严重限制载流子扩散长度，而较高的载流子密度抑制PD的非辐射行为。这项研究的结果很容易直接从CL图像中解释，并代表了纳米级PD分析的重大进展。
Effect of flexural phonons on the hole states in single-layer black phosphorus
晶体膜中的弯曲热涨落影响载流子的能带结构，这导致在未扰动的能带边缘之外的指数态密度（DOS）尾部。我们提出了一个理论描述这种尾巴的一个特定的情况下，在单层黑磷，材料表现出极其各向异性准一维色散（$m_y/m_x\gg1$），因此，增强范霍夫奇异性的价带顶部的空穴。通过{ \it ab initio}计算确定材料参数，然后用于定量估计双声子（弯曲）过程对载流子DOS的影响。结果表明，不同于各向同性的情况下，物理是由声子与波矢量的顺序为$q^*$，其中$q^*$决定的弯曲声子的谐波和非谐波行为之间的交叉。计算了有限温度下单层黑磷中空穴的谱密度。
Probing exciton interaction with a spatially defined charge accumulation layer in the organic semiconductor Diindenoperylene
利用有机薄膜晶体管（OTFT）的光致发光（PL）和载流子输运测量，研究了激子和载流子之间的微观相互作用。为此目的，原型有机半导体二茚并萘嵌苯（DIP）被用作活性物质。OTFT累积层提供了空间限定的电荷和光生激子的相互作用区，导致PL强度降低高达4.5%。这种效应与累积的空穴载流子密度相关，并为非辐射激子-空穴过程的横截面提供了约1.3E-10 cm 3/s的较低估计。这是合理的，这些过程优先介导的陷阱空穴。
Femtosecond laser inscriptions in Kerr nonlinear transparent media: dynamics in the presence of K-photon absorptions, radiative recombinations and electron diffusions
