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

TL;DR

This study investigates how pressure influences the structural, electronic, optical, and transport properties of Sr3SnO, revealing a semiconductor-metal transition and potential thermoelectric applications.

Contribution

It provides first-principles insights into pressure-induced property changes and identifies Sr3SnO as a promising thermoelectric material with tunable electronic characteristics.

Findings

Semiconductor-metal transition at 14 GPa

Material becomes n-type above 12 GPa

High optical conductivity and absorption suitable for photovoltaics

Abstract

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.