Tunable optoelectronic and photocatalytic properties of BAs-BSe van der Waals heterostructures by strain engineering

• Published in: Chemical physics 2023-01, Vol.565, p.111769, Article 111769
• Main Authors: Fayaz, M., Muhammad, S., Bashir, Khadeeja, Khan, A., Alam, Q., Amin, B., Idrees, M.
• Format: Article
• Language: English
• Subjects: Density functional theory; Electronic properties; Photocatalytic efficiency; Quantum computations; vdW-Hetrstructures
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2022.111769

Staking of two monolayers in the form of van der Waals heterostructures (vdWH) of two dimensional materials (2D) is useful method which opens opportunities for practicle application in nanoelectronics and optoelectronics applications. Electronic structure, optical and photocatalytic properties of unstrain and strain BAs-BSe vdWH are investigated by using density functional theory. The calculated binding energies and thermal stabilities of Bas-BSe vdWH confirm dynamic and thermal stability of these vdWH. Unstrain and strain BAs-BSe vdWH show direct band nature with type-II band alignment. Appliying compressive (tensile) strain the band gaps values increase (decrease) upto 6 % (10 %) strain values. For 6 % and 8 % compressive strain the band gap values decreses. Further we have calculated the imaginory part of dilectric function of unstrain and strain BAs-BSe vdWH, where the lowest energy transitions are dominated by exitons. In the last, we investigated the water splitting efficiency of unstrain and strain BAs-BSe vdWH, which confirm that BAs-BSe vdWH have promising candidates for water splitting at compressive strain at pH = 0.