Synthesis, crystal and band structures, and optical properties of a new quaternary metal pnictidehalide: (Hg2Cd2As2Br)Br

The synthesis, crystal and band structures, and optical properties of a new quaternary cadmium and mercury pnictidehalide, (Hg2Cd2As2Br)Br, are reported. The electronic band structure along with the density of states (DOS) calculated by the density functional theory (DFT) method has shown that compound (Hg2Cd2As2Br)Br is a semiconductor with an indirect band gap and that the optical absorption mainly originates from the charge transitions from the Br2-4p and As-4p to Cd-5s and Hg-6s states.