First principle calculations of structural, electronic, optical and thermoelectric properties of tin (II) oxide

This work aims to study structural, electronic, optical, and thermoelectric properties of Tin(II)Oxide(SnO) by first-principles calculations by using the software VASP within the Perdew-Burke Enzerhof (PBE), HSE03 and HSE06 functionals. Bandstructure, total density of states (TDOS), orbital and site projected density of states (PDOS), dielectric functions of SnO have been calculated. We found that the bandgap of 0.77 eV calculated within HSE06 is in excellent agreement with experimentally established findings. TDOS agrees well with experimentally established x-ray photoelectron spectroscopic (XPS) measurements. By analysis of PDOS contributions of Sn-5s and O-2p at the valence band has been established. Boltzmann semi-classical transport theory is further used to obtain a figure of merit, which has a maximum positive value of 0.14 at around 390 K, and this indicates the possibility of application of SnO as a thermoelectric material.