CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application

Xia, ZG; Fang, HJ; Zhang, XW; Molokeev, MS; Gautier, R; Yan, QF; Wei, SH; Poeppelmeier, KR CHEMISTRY OF MATERIALS, 30 (3):1121-1126; 10.1021/acs.chemmater.7b05104 FEB 13 2018

Discovery of new semiconductor candidates with suitable band gaps is a challenge for optoelectronic application. A facile solvothermal synthesis of a new ternary chalcogenide semiconductor CsCu5Se3 is reported. The telluride CsCu5Te3 is also predicted to be stable. CsCu5Se3 is isostructural with CsCu5S3 (space group Pmma). The band gap calculations of these chalcogenide semiconductors using hybrid density functional theory indicate nearly direct band gaps, and their values (about 1.4 eV) were confirmed by the optical absorption spectroscopy. These alkali metal copper chalcogenides are interesting examples of copper-rich structures which are commonly associated with favorable photovoltaic application.