Synthesis,Crystal and Band Structures,and Optical Properties of Mercury Pnictide Halide Hg19As10Br18 |
| |
| Authors: | ZOU Jian-Ping ZHANG Long-Zhu ZENG Gui-Sheng LUO Xu-Biao PENG Qiang |
| |
| Institution: | 1. Key Laboratory of Jiangxi Province for Ecological Diagnosis-Remediation and Pollution Control, Nanchang Hangkong University, Nanchang, Jiangxi 330063, China State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China
2. Key Laboratory of Jiangxi Province for Ecological Diagnosis-Remediation and Pollution Control, Nanchang Hangkong University, Nanchang, Jiangxi 330063, China |
| |
| Abstract: | A mercury pnictide halide semiconductor Hg19As10Br18(1) has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262(4),b = 11.352(4),c = 12.309(5) ,α = 105.724(2),β = 105.788(4),γ = 109.0780(10)° and V = 1314.3(8) 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states(DOS) calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states. |
| |
| Keywords: | band structure density functional calculations pnictide halides semiconductor solid-state reaction |
| 本文献已被 维普 万方数据 等数据库收录！ |
|
