Computational Investigations On Opto-Electronic Properties Of Carbon (C) Atom Doped Monolayer Aln Systems Using Ab-Initio Method

International Journal of Material Science and Engineering

© 2019 by SSRG - IJMSE Journal

Volume 5 Issue 2

Year of Publication : 2019

Authors : Shadab Soomro, Muhammad Rafique, Farzana R. Abro , Mukhtiar Ali Unar

10.14445/23948884/IJMSE-V5I2P102

How to Cite?

Shadab Soomro, Muhammad Rafique, Farzana R. Abro , Mukhtiar Ali Unar, "Computational Investigations On Opto-Electronic Properties Of Carbon (C) Atom Doped Monolayer Aln Systems Using Ab-Initio Method," SSRG International Journal of Material Science and Engineering, vol. 5,  no. 2, pp. 7-12, 2019. Crossref, https://doi.org/10.14445/23948884/IJMSE-V5I2P102

Abstract:

With the help of ab-initio computational technique, opto-electronic properties of carbon (C) atom substituted monolayer Aluminium Nitride (AlN) systems are invetigated. In this study, C atoms were placed in AlN layer with varying concentration and the effects of C atom-doping on optical and electronic properties were investigated in detail. It is well known that, AlN is a wide band material with 3.92 eV band gap. When C atoms are placed in AlN layer, the electronic behavior is modified, i.e. converts wide band AlN layer to half metal/semimetal/conducting material depending upon the number of C atoms present in AlN lattice. When two C atoms replaced Al atoms in AlN lattice, some impurity states appeared at the Fermi level, thereby making half metal material. When two C atoms replaced two N atoms in AlN layer, it displayed semimetal property having almost negligible band gap. Upon substituting 4 C atoms in AlN layer, a conducting AlN material was achieved having band gap of ~0.7 eV in its electronic structure. Similarly, when 6C atoms replaced a whole AlN ring, a semiconducting C-AlN hybrid material was obtained having 2.2 eV band gap in its electronic structure. Using random phase approximation (RPA) technique implemented with density functional theory (DFT), the optical absorbance and reflectance parameters were investigated for pure and C doped AlN systems. For pure AlN system, we have zero absorption quantity in between 0-8 eV energy and have almost negligible static reflectivity parameter. However, when various C atoms were placed in AlN lattice, the optical absorbance is improved in low lying energy range, suggesting a red shift towards visible region of spectrum. The static reflectivity parameter was also improved after C atom substitution and reflectivity is reduced in higher energy range. Opto-electronic properties of C atom-doped AlN systems gained in this system suggest that, C atom substitution in AlN layer is a viable technique to manipulate its physical trends, in order to make it functional for opto-electronic device applications which are distinctive to pristine AlN system

Keywords:

Monolayer AlN; Carbon doping; Electronic structure; Optical properties.

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