期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 99, 期 -, 页码 153-158出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2016.08.016
关键词
Band structure; Optical transitions; Absorption edge; Gyrotropy; Gap
First-principles calculations of the band structure for Hg3Se2Cl2 crystal were performed by means of density functional theory (DFT). The exchange and correlation potential was described within a framework of the local density approximation based on exchange-correlation energy optimization to calculate the total energy. DOS/PDOS and valence charge distribution were studied in details. Absorption near the fundamental edge was found to be due to indirect and direct allowed transitions. For device applications based on Hg3Se2Cl2 crystal, understanding these fundamental issues is highly important and essential. It should be noted that optoelectronic applications of Hg3Se2Cl2 are caused by coexistence of the large polarized Hg cations and a huge contribution of an harmonic phonon subsystem caused by anions. (C) 2016 Elsevier Ltd. All rights reserved.
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