基于元广义梯度近似的时间相关和介电函数相关固体材料光学特性方法

Hong Tang, Niraj Pangeni, Adrienn Ruzsinszky
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引用次数: 0

摘要

准确、高效地计算固体材料的光响应特性仍然是一项挑战。我们提出了一种基于元广义梯度逼近(metaGGA)密度函数的时变和介电函数相关方法,用于计算块状固体和二维(2D)单层材料的光吸收、激子结合能和本征激子寿命。该方法使用先进的 metaGGA 函数来描述能带结构,并使用介电函数 mBSE(模型贝特-萨尔佩特公式)来准确有效地捕捉屏蔽效应以及电子和空穴之间的相互作用。计算得到的块状硅、金刚石、碳化硅、氧化镁和单层 MoS2 的光吸收谱与实验结果基本吻合。根据 mBSE 计算的直接带隙固体 Ar、NaCland MgO 光吸收光谱中第一个突出峰的激子结合能与标准 GW-BSE 的结果基本一致。对于单层 MoS2,mBSE 比 GW-BSE 更好地定量预测了第一个突出峰的精确结合能。本文所考虑的材料的本征激子寿命计算结果显示,大多数亮激子的寿命为几纳秒。本文提出的 mtaGGA-mBSE 方法是一种计算高效的替代方法,可用于计算材料的光学性质,并具有总体定性精度。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A meta-generalized gradient approximation-based time-dependent and dielectric function dependent method for optical properties of solid materials
Accurate and efficient calculation of optical response properties of solid materials is still challenging. We present a meta-generalized gradient approximation (metaGGA) density functional based time-dependent and dielectric function dependent method for calculating optical absorption, exciton binding energy and intrinsic exciton lifetime for bulk solids and two-dimensional (2D) monolayer materials. This method uses advanced metaGGA functionals to describe the band structures, and a dielectric function mBSE (model Bethe-Salpeter equation) to capture the screening effect accurately and efficiently and the interaction between electrons and holes. The calculated optical absorption spectra of bulk Si, diamond, SiC, MgO, and monolayer MoS2 qualitatively agree with experimental results. The exciton binding energies of the first prominent peak in the optical absorption spectra of the direct band gap solids Ar, NaCl and MgO from mBSE qualitatively agree with those from standard GW-BSE. For monolayer MoS2, mBSE predicts quantitatively accurate binding energy for the first prominent peak, better than GW-BSE does. The calculated intrinsic exciton lifetimes for materials considered here show magnitudes of several nanoseconds for most bright excitons. The presented mtaGGA-mBSE method is established as a computationally efficient alternative for optical properties of materials with an overall qualitative accuracy.
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