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Hg 5 AsS 2 I 3 – A Narrow‐Band‐Gap 2D Layered Compound with Different Trapped I – Anions
Author(s) -
Liu Yong,
Zeng HuiYi,
Liu BinWen,
Wang GengE,
Guo GuoCong
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201500150
Subject(s) - chemistry , chalcogen , monoclinic crystal system , halogen , band gap , crystallography , valence (chemistry) , crystal structure , alkyl , physics , organic chemistry , quantum mechanics
A new layered compound, Hg 5 AsS 2 I 3 , has been synthesized in the quaternary system mercury/arsenic/chalcogen/halogen by a moderate‐temperature solid‐state reaction. The compound crystallizes in the space group C 2/ c of the monoclinic system, and its structure consists of ∞ 1 [Hg(1) 2 Hg(2) 2 As 2/2 S 2 ] eight‐membered‐ring chains bridged by Hg atoms to form [Hg(1) 2 Hg(2) 2 Hg(3)As 2/2 S 2 ] layers with inner‐ and interlayer electrostatic interactions between I and Hg. The optical properties were investigated by means of diffuse reflectance and FTIR spectra. The electronic band structures, along with density of states (DOS) calculations by DFT, indicate that the title compound is a semiconductor, and its optical absorption mainly leads to charge transitions from I‐5p, As‐4p and S‐3p states to Hg‐6s states, and both I(1) and I(2) atoms contribute to the top of the valence bands.