Electronic structure and optical properties of the red and yellow mercuric iodides

作     者：徐斌 吕健 

作者机构：Department of Mathematics and Information SciencesNorth China Institute of Water Conservancy and Hydroelectric Power 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2010年第19卷第3期

页      面：432-438页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by Program for Science and Technology Innovation Talents in Universities of Henan Province,China (Grant No. 2008HASTIT008) the National Natural Science Foundation of China (Grant No. 10574039) the Key Project Foundation of Science and Technology of He’nan Province,China (Grant No. 092102210166) 

主　　题：ab initio electronic band structure optical properties semiconductor 

摘      要：With the help of the ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculations of the electronic structure and linear optical properties are carried out for red HgI2 and yellow HgI2. It is found that the red HgI2 has a direct gap of 1.22834 eV and the yellow HgI2 has an indirect gap of 2.11222 eV. For the red HgI2, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε2（ω） are discussed. Our calculated anisotropic dielectric function of the red HgI2 is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI2. Finally, the different optical properties are discussed.