First-principles prediction of stable Janus BiSbC3 monolayer with tunable electronic and optical properties under strain

• Published in: Computational Condensed Matter 2022-06, Vol.31, p.e00687, Article e00687
• Main Authors: Zanouni, Mohamed, Marjaoui, Adil, Ait Tamerd, Mohamed, Aouni, Abdessamad, Diani, Mustapha
• Format: Article
• Language: English
• Subjects: Biaxial strain; First-principles calculations; Janus BiSbC3 monolayer; Optical properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2022.e00687

In this study, first-principles calculations were used to study the structural, electronic and optical properties of a novel stable Janus BiSbC3 monolayer under varied biaxial strain levels. The structural and phonon dispersion calculations show that the novel Janus BiSbC3 is thermodynamically stable. At the equilibrium state, our results show that the Janus BiSbC3 monolayer is a direct semiconductor with a suitable energy band gap of 0.86 eV, which is converted to an indirect band gap with a biaxial tensile strain of +4%. It is worth noting that compressions strain of −8% causes a semiconductor-metal phase transition. The optical properties such as dielectric constant, reflectivity, extinction coefficient and absorption coefficient improved under biaxial strain with an enhanced absorption coefficient in the infrared and visible regions. Interestingly, a high absorption coefficient of 15.30×106cm−1 in the visible region under biaxial strain was predicted. Our calculations show that the novel Janus BiSbC3 monolayer has potential applications in optoelectronics and optical devices. •First-principles calculations on structural, electronic and optical properties of novel Janus BiSbC3 monolayer under biaxial strain.•The Janus BiSbC3 structure is thermodynamically stable at ambient pressure.•The Janus BiSbC3 monolayer is a semiconductor with direct bandgap of 0.86 eV.•The band gap tends to decrease slowly when the large compression biaxial strains are applied, with a semiconductor-metal phase transition was obtained at −8%.•An enhanced absorption coefficient in the infrared and visible regions under biaxial strain.