Nonlinear optical ASnX (A = Na, H; X = N, P) nanosheets with divalent tin lone electron pair effect by first-principles design.,Nanoscale

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Nonlinear optical ASnX (A = Na, H; X = N, P) nanosheets with divalent tin lone electron pair effect by first-principles design.
Nanoscale ( IF 5.8 ) Pub Date : 2020-07-03 , DOI: 10.1039/d0nr03778h
Shengzi Zhang ₁ , Lei Kang , Zheshuai Lin

Affiliation

We propose a series of novel ASnX (A = Na, H; X = N, P) layered structures based on first-principles modeling and simulation. These nanosheet materials are all derived from the rational design for the parent structures of NaSnX (X = N, P) with unique divalent tin lone electron pairs. First-principles calculations show that the polar divalent tin effect can lead to strong second-order nonlinear optical (NLO) and large birefringence response in bulk materials, and can also greatly enhance the second harmonic generation (SHG) effect in the corresponding two-dimensional (2D) nanostructures by hydrogen passivation or strain engineering. The correlation between structural evolution and bandgap is illustrated through detailed analysis of the electronic structure and charge transfer model. The SHG effect and its origin can be further evaluated based on the SHG-weighted density scheme, which will facilitate the NLO research of 2D materials in the nitride and phosphide systems.

中文翻译：

通过第一原理设计的具有二价锡孤电子对效应的非线性光学ASnX（A = Na，H; X = N，P）纳米片。

基于第一性原理建模和仿真，我们提出了一系列新颖的ASnX（A = Na，H; X = N，P）分层结构。这些纳米片材料均源自具有独特的二价锡孤电子对的NaSnX（X = N，P）母体结构的合理设计。第一性原理计算表明，极性二价锡效应可导致块状材料中的强二阶非线性光学（NLO）和大双折射响应，并且还可以大大增强相应二维中的二次谐波生成（SHG）效应。（2D）通过氢钝化或应变工程的纳米结构。通过对电子结构和电荷转移模型的详细分析，说明了结构演化与带隙之间的相关性。

更新日期：2020-07-16

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