极限(数学)
半导体
分类
单层
非线性系统
二次方程
物理
非线性光学
光电子学
材料科学
激光器
凝聚态物理
计算物理学
统计物理学
光学
纳米技术
计算机科学
量子力学
数学
数学分析
程序设计语言
几何学
作者
Alireza Taghizadeh,Kristian S. Thygesen,Thomas Garm Pedersen
出处
期刊:ACS Nano
[American Chemical Society]
日期:2021-03-16
卷期号:15 (4): 7155-7167
被引量:33
标识
DOI:10.1021/acsnano.1c00344
摘要
Nonlinear optical (NLO) phenomena such as harmonic generation and Kerr and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn significant attention due to their strong and peculiar NLO properties. Here, we describe an efficient first-principles workflow for calculating the quadratic optical response and apply it to 375 non-centrosymmetric semiconductor monolayers from the Computational 2D Materials Database (C2DB). Sorting the nonresonant nonlinearities with respect to bandgap Eg reveals an upper limit proportional to Eg–4, which is neatly explained by two distinct generic models. We identify multiple promising candidates with giant nonlinearities and bandgaps ranging from 0.4 to 5 eV, some of which approach the theoretical upper limit and greatly outperform known materials. Our comprehensive library of ab initio NLO spectra for all 375 monolayers is freely available via the C2DB Web site.
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