Synthesis, crystal and energy structure of the Ag8SnS6 crystal

Abstract

The Ag8SnS6 crystal was synthesized by directly melting a high-purity stoichiometric mixture of elementary Ag, Sn, and S in a sealed quartz ampoule. This argyrodite crystallizes in the orthorhombic structure (Pna21 space group (No. 33)) at room temperature. The theoretical first-principle calculations of the electronic band structure and density of states of a αʹʹ-Ag8SnS6 crystal are estimated by the generalized gradient approximation (GGA) and local density approximation (LDA). A Perdew–Burke–Ernzerhof functional (PBE) and (PBEsol) were utilized for GGA calculation. All calculated parameters correlate well with known experimental data. Based on the electronic band structure, the effective mass of electrons and holes was calculated. The anisotropic behavior of electronic band structure is discussed.