In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The method is based on the $T$-matrix formalism in combination with realistic density-functional theory (DFT) descriptions of the defects and their scattering matrix elements. From the $T$-matrix approximations to the disorder-averaged Green's function (GF) and the collision integral in the Boltzmann transport equation, the method allows calculations of, e.g., the density of states (DOS) including contributions from bound defect states, the quasiparticle spectrum and the spectral linewidth (scattering rate), and the conductivity/mobility of disordered 2D materials. We demonstrate the method by examining these quantities in monolayers of the archetypal 2D materials graphene and transition metal dichalcogenides (TMDs) contaminated with vacancy defects and substitutional impurity atoms. By comparing the Born and $T$-matrix approximations, we also demonstrate a strong breakdown of the Born approximation for defects in 2D materials manifested in a pronounced renormalization of, e.g., the scattering rate by the higher-order $T$-matrix method. As the $T$-matrix approximation is essentially exact for dilute disorder, i.e., low defect concentrations ($c_\text{dis} \ll 1$) or density ($n_\text{dis}\ll A_\text{cell}^{-1}$ where $A_\text{cell}$ is the unit cell area), our first-principles method provides an excellent framework for modeling the properties of disordered 2D materials with defect concentrations relevant for devices.
Density of quasiparticle states for a two-dimensional disordered system: Metallic, insulating, and critical behavior in the class D thermal quantum Hall effect
Magnon spectrum of altermagnets beyond linear spin wave theory: Magnon-magnon interactions via time-dependent matrix product states vs. atomistic spin dynamics
Amplitude Fluctuations Driven by the Density of Electron Pairs within Nanosize Granular Structuters inside Strongly Disordered Superconductors: Evidence for a Shell-Like Effect
受Bose { \em et al} [Nat. Mat. { \bf 9}，550（2010）]中，我们探索了强无序超导体中可能的壳状效应，因为已知其产生纳米尺寸的超导熔池（SP）。我们发现一个显着的变化，负责形成SP的配对振幅的纹理，平均电子密度，$\langle n \rangle$的单调调谐后，并保持无序景观不变。空间平均对振幅和准粒子激发能隙都以$\langle n \rangle$振荡。这种振荡是由于低准粒子能谱的快速变化，从而改变了SP的形状和位置。我们建立了一个相关性之间的形成SP和壳状效应。我们的理论的实验结果也进行了讨论。
Localized quasiparticles in a fluxonium with quasi-two-dimensional amorphous kinetic inductors
University of Colorado Boulder（科罗拉多大学博尔德分校）；National Institute of Standards and Technology（美国国家标准与技术研究院）；Northwestern University（西北大学）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）
