DFT Based LDA Study on Tailoring the Optical and Electrical Properties of SnO and In-Doped SnO

TL;DR

This study uses DFT with LDA to analyze how In-doping alters the structural, electronic, and optical properties of tin-monoxide, revealing significant changes in bond lengths, band gap, and dielectric properties that could benefit electronic applications.

Contribution

It provides a detailed computational analysis of In-doped tin-monoxide's properties, highlighting how doping modifies its optical and electrical characteristics for potential device use.

Findings

In-doping reduces the band gap from 2.61 eV to 2.00 eV.

Refractive index decreases from 1.9 to 1.4 with In-doping.

Dielectric function's real part drops from 3.6 to 1.97.

Abstract

In this paper, the structural, electronic and optical properties of tin-monoxide and the impact of Indium (In) doping into tin-monoxide are computed by Local Density Approximation (LDA) under density function theory (DFT) framework. The calculated bond length of Sn-O in tin-monoxide is 2.285 angstrom and that deviates greater than 3 percent from the experimental value. The Sn-O and In-O bond lengths in In-doped tin-monoxide are calculated to be 2.3094 and 2.266 angstrom, respectively. Interestingly, the band gap of pure tin-monoxide is calculated to be 2.61 eV whereas it is significantly dropped down to 2.00 eV in the case of In doped tin-monoxide. The Total Density of State (DOS), Partial DOS and electron density are depicted for tin-monoxide and In-doped tin-monoxide films. As a consequence of In-doping static value of the refractive index and real part of the dielectric function for tin-monoxide decrease from 1.9 to 1.4 and 3.6 to 1.97, respectively. Therefore, In-doping enhances the properties of the tin-monoxide film, which may lead the material to be applied in future to develop electronic and opto-electronic devices.