Direct vapour transport grown Cu<sub>2</sub>SnS<sub>3</sub> crystals: exploring structural, elastic, optical, and electronic properties
Jolly B. Raval, Sunil H. Chaki, Sefali R. Patel, Ranjan Kr. Giri, Mitesh B. Solanki, M.P. Deshpande
Abstract
density functional theory employing generalized gradient approximation with the Perdew-Burke-Ernzerhof exchange-relationship functional. The first-ever analysis of the temperature-dependent elastic properties of CTS crystals revealed greater stability at elevated temperature (953 K). Dielectric properties, reflectivity, refractive index, loss function, extinction and absorption coefficients of CTS crystals were computed and analyzed in detail. The evaluation of the electronic band structure with density of states revealed valence band maximum and conduction band energy level contributions, showing a bandgap of 1.2 eV. The obtained results are discussed in detail.