Liu Qiang, Wang Guili, Gong Pifu, Wu Wentian, Yao Jiyong
Beijing Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China.
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, P. R. China.
Dalton Trans. 2025 Jul 15;54(28):11084-11088. doi: 10.1039/d5dt00889a.
The second harmonic generation (SHG) response of BaAs, which features As-As bonds beneficial for the nonlinear optical (NLO) properties, was reported for the first time in this work. BaAs crystallizes in the monoclinic space group with a non-centrosymmetric (NCS) structure, and it is a direct band gap semiconductor material with a band gap of 0.77 eV. The SHG measurements show that the SHG intensity of BaAs is 1.2 times that of CdGeAs. Theoretical calculations indicate that the NLO effect of BaAs mainly originates from the [As] chains, and its maximum second-order NLO coefficient is 146.02 pm V.
在本工作中首次报道了具有有利于非线性光学（NLO）性质的砷 - 砷键的BaAs的二次谐波产生（SHG）响应。BaAs以单斜空间群结晶，具有非中心对称（NCS）结构，并且是带隙为0.77 eV的直接带隙半导体材料。SHG测量表明，BaAs的SHG强度是CdGeAs的1.2倍。理论计算表明，BaAs的NLO效应主要源于[As]链，其最大二阶NLO系数为146.02 pm V。
