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

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ABSTRACT

The ambipolar nature of SnO has significantly increased its potential for use in p-n junction devices, drawing 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 using Local Density Approximation (LDA) within the density functional theory (DFT) framework. The calculated bond length of Sn-O in SnO is 2.285 Å, deviating ≤ 3% from the experimental value. The Sn-O and In-O bond lengths in In-doped SnO are calculated to be 2.3094 Å and 2.266 Å, respectively. Interestingly, the band gap of pure SnO is calculated to be 2.61 eV, which significantly drops to 2.00 eV in In-doped SnO. The Total Density of States (DOS), Partial DOS, and electron density are depicted for SnO and In-doped SnO. As a consequence of In-doping, the static value of the refractive index and the real part of the dielectric function for SnO decrease from 1.9 to 1.4 and from 3.6 to 1.97, respectively. Therefore, In-doping enhances the properties of the SnO film, potentially leading to its application in the development of future electronic and optoelectronic devices.

Significance of the study:

This study leverages Density Functional Theory (DFT) and Local Density Approximation (LDA) to investigate and enhance the electronic and optical properties of SnO through Indium (In) doping. The findings reveal substantial improvements, positioning In-doped SnO as a promising material for advanced electronic and optoelectronic devices, highlighting its potential impact on future technology development.

Summary of the study:

Using DFT and LDA, this study examines the structural, electronic, and optical properties of SnO and In-doped SnO. The results show that In doping reduces the band gap from 2.61 eV to 2.00 eV and decreases the refractive index and dielectric function. These changes suggest enhanced properties for electronic and optoelectronic applications, making In-doped SnO a promising candidate for future device development.