单层硫属过渡金属化合物二阶非线性光学性质的理论研究
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- 英文论文题名：Second harmonic generation of monolayer transition-metal dichalcogenides
- 论文作者：林晶 ; 方振兴 ; 李奕 ; 黄昕 ; 章永凡
- 英文论文作者：Jing Lin ; Zhenxing Fang ; Yi Li ; Xin Huang ; Yongfan Zhang ; College of Chemistry ; Fuzhou University
- 年：2016
- 作者机构：福州大学化学学院;
- 论文关键词：二维单层材料 ; 硫化钼 ; 硫化钨 ; 二阶倍频效应
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O611.3
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：246k
- 原文格式：D
- 会议级别：全国
摘要
单层硫属过渡金属化合物MoS_2和WS_2因具有较强的非线性光学性质引起了人们广泛的关注。本工作采用基于第一性原理的密度泛函理论方法,在准三维模型的基础上,研究了单层MoS_2和WS_2的电子结构、线性和二阶非线性光学性质。其中,MoS_2静态二阶极化率χ~((2))的计算值为0.09 nm/V,与文献报道结果~([1,2,3])(~0.1nm/V)相近。图1以给出了两种化合物二阶倍频系数随光子能量的变化情况。总体上看,本工作对该类材料二阶非线性光学性能的理论预测值与采用准粒子近似或BSE方法得到的结果相近。
Large nonlinear effects in monolayer transition-metal dichalcogenides MoS_2 and WS_2 have attracted increasing interest.Here we present the first principle calculation of electronic structure, optic properties and second harmonic response of monolayer MoS_2 and WS_2 based on quasi-three dimension model.Our calculation results show that the nonlinear susceptibility χ~((2)) of monolayer MoS_2 and WS_2 are agreement well with other works in order of magnitude.The static second harmonic susceptibility χ~((2)) of MoS_2 is 0.09nm/V, which is agreement well with other works~([1, 2, 3])(~0.1nm/V).Our results almost agree with calculations at the quasi-particle or Bethe-Salpeter equation level.
Large nonlinear effects in monolayer transition-metal dichalcogenides MoS_2 and WS_2 have attracted increasing interest.Here we present the first principle calculation of electronic structure, optic properties and second harmonic response of monolayer MoS_2 and WS_2 based on quasi-three dimension model.Our calculation results show that the nonlinear susceptibility χ~((2)) of monolayer MoS_2 and WS_2 are agreement well with other works in order of magnitude.The static second harmonic susceptibility χ~((2)) of MoS_2 is 0.09nm/V, which is agreement well with other works~([1, 2, 3])(~0.1nm/V).Our results almost agree with calculations at the quasi-particle or Bethe-Salpeter equation level.
引文
[1]Malard,L.M.;Alencar,T.V.;Barboza,A.P.M.;Mak,K.F.;Paula,A.M.D.Phys.Rev.B,2013,87(20),2624-2628.
[2]Trolle,Mads L.;Seifert,Gotthard;Pedersen,Thomas G.Phys.Rev.B,2014,89(23),235410.
[3]Janisch,C.;Wang,Y.;Ma,D.;Mehta,N.;Elías,A.L.;Perea-López N.;et al.Sci.Rep.,2014,4(2),5530.
[2]Trolle,Mads L.;Seifert,Gotthard;Pedersen,Thomas G.Phys.Rev.B,2014,89(23),235410.
[3]Janisch,C.;Wang,Y.;Ma,D.;Mehta,N.;Elías,A.L.;Perea-López N.;et al.Sci.Rep.,2014,4(2),5530.