Cheng Xiyue, Whangbo Myung-Hwan, Hong Maochun, Deng Shuiquan
State Key Laboratory of Structural Chemistry , Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences , Fuzhou , Fujian 350002 , P. R. China.
Department of Chemistry , North Carolina State University , Raleigh , North Carolina 27695-8204 , United States.
Inorg Chem. 2019 Aug 5;58(15):9572-9575. doi: 10.1021/acs.inorgchem.9b01368. Epub 2019 Jul 11.
The second-harmonic generation (SHG) coefficients of 12 nonlinear optical chalcopyrites, ( = Zn, Cd; = Si, Ge, Sn; = P, As) were calculated by first-principles methods to find that given the primitive cell volume and the band gap of , the SHG coefficients of increase almost linearly with increasing value of /. This suggests that a noncentrosymmetric crystal has a large SHG response when it consists of large atoms, leading to a small band gap.
通过第一性原理方法计算了12种非线性光学黄铜矿（ = Zn、Cd； = Si、Ge、Sn； = P、As）的二次谐波产生（SHG）系数，结果发现，对于给定的原胞体积 和 的带隙 ， 的SHG系数 几乎随 /值的增加而线性增加。这表明，当一个非中心对称晶体由大原子组成且带隙较小时，它具有较大的SHG响应。
