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

We have presented the structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure by using first principles method. The application of hydrostatic pressure causes charge transfer from Sr(5s) orbital to Sn(5p) and O(2p) orbitals. The increasing trend of Pughs ratio 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 Sr3SnO 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 confirm it. Large Seebeck coefficient obtained at 12 GPa. Thus, Sr3SnO is a potential thermoelectric material possessing both p- and n-type nature. The detail physics of these changes under pressure has been explained within the available theory.