Density Functional Theory (DFT) Based Local Density Approximation (LDA) Study on Tailoring Electronic and Optical Properties of SnO and In-Doped SnO

Abstract

The ambipolar nature of SnO has significantly increased its potential for using in p-n junction devices, for which it has drawn the attention of the scientific community. In this paper, the structural, electronic, and optical properties of SnO and the impact of Indium (In) doping into SnO are computed by Local Density Approximation (LDA) under the density function theory (DFT) framework. The calculated bond length of SnO in SnO is 2.285 Å, and that deviates  3% from the experimental value. The SnO and InO bond lengths in In-doped SnO are calculated to be 2.3094 and 2.266 Å, respectively. Interestingly, The band gap of pure SnO is calculated to be 2.61 eV, whereas it is significantly dropped down to 2.00 eV in the case of In doped SnO. The Total Density of State (DOS), Partial DOS, and electron density are depicted for SnO and In-doped SnO. As a consequence of In-doping static value of the refractive index and the real part of the dielectric function for SnO decrease from 1.9 to 1.4 and 3.6 to 1.97, respectively. Therefore, In-doping enhances the properties of the SnO film, which may lead the material to be applied in the future to develop electronic and opto-electronic devices.