Structural, elastic, optoelectronic and transport calculations of Sr3SnO under pressure

In this paper, we have presented the structural, elastic, optoelectronic and transport properties of Sr3SnO (SSO) under pressure by using the first-principles method. The application of hydrostatic pressure causes the charge transfer from Sr(5s) orbital to Sn(5p) and O(2p) orbitals. The increasing trend of Pugh's ratio (B/G) under pressure implies that the material tends to be ductile at high pressure. The semiconductor-metal transition occurs at 14 GPa and the density of states at the Fermi level is significantly increased at this pressure. The refractive index, optical conductivity, and absorption of SSO have been found to be high and comparable to that for typical materials used in photovoltaic. The material becomes n-type from 12 GPa and Hall coefficient also confirms it. The Seebeck coefficient is still high (−111.73 μV/K at 12 GPa and 360 K). Thus, SSO is a potential thermoelectric material possessing both p- and n-type nature. The detailed physics of these changes under pressure has been explained within the available theory.