Hybrid functional study of structural, electronic, bonding and optical properties of CdSiP2

作者：Xiao, Jianping; He, Zhiyu^*; Zhu, Shifu; Chen, Baojun; Jiang, Gang

来源：Computational Materials Science, 2016, 117: 472-477.

DOI：10.1016/j.commatsci.2016.02.014

• Hybrid functional
• Electronic structure
• Bonding properties
• Optical properties

The structural, electronic, bonding and optical properties of CdSiP2 have been investigated by hybrid density functional theory. The results of structural parameters and band gap calculated using HSE06 with 25% short-range HF exchange agree well with experimental data. The nature of the band gap in CdSiP2 is predicted to be pseudodirect by comparing the band structures of CdSiP2 and GaP. The bonding properties are analyzed based on the Bader charge and the electronic localization function. In addition, the optical spectrums are derived and main spectral features are interpreted in terms of the electronic structure.

• 出版日期2016-5
• 单位四川大学; 西南民族大学