Developing feature-rich electronic and magnetic properties in the [formula omitted]-As monolayer for spintronic and optoelectronic applications by C and Si doping: A first-principles study

Abstract

In this work, the carbon (C) and silicon (Si) doping and codoping effects on β-arsenene (As) monolayer structural, electronic, and magnetic properties have been comprehensively investigated using first-principles calculations. The studied two-dimensional (2D) materials exhibit good stability. Pristine β-As single layer is an indirect gap semiconductor with a band gap of 1.867(2.441) eV as determined by PBE(HSE06) functional. Due to the difference in atomic size and electronic interactions, C and Si substitution induces a significant local structural distortion. Depending upon dopant concentration and doping sites, feature-rich electronic properties including non-magnetic semiconductor, magnetic semiconductor and half-metallicity may be obtained, which result from p-p interactions. High spin-polarization at the Fermi level vicinity and significant magnetism suggest As:1C, As:2C, As:1Si, As:2Si, and As:CSi systems as prospective spintronic 2D materials. While, the C-C, Si-Si, and C-Si dimer doping decreases electronic band gap, making the layer more suitable for applications in optoelectronic devices. Results presented herein may suggest an efficient approach to create novel multi-functional 2D materials from β-As monolayer.