First principles study of optoelectronic and photocatalytic performance of novel transition metal dipnictide XP₂ (X = Ti, Zr, Hf) monolayers

Abstract

Low cost and highly efficient two dimensional materials as photocatalysts are gaining much attention to utilize solar energy for water splitting and produce hydrogen fuel as an alternative to deal with the energy crisis and reduce environmental hazards.

First-principles study of BX–SiS (X = As, P) van der Waals heterostructures for enhanced photocatalytic performance

“…Similar trends have also been predicted theoretically in the published studies. 44,45,[59][60][61]75,76 These ndings revealed that BAs-SiS and BP-SiS vdW heterostructures are promising candidates for applications in photovoltaics and photocatalytic water splitting.…”

A first principles study of a van der Waals heterostructure based on MS2 (M = Mo, W) and Janus CrSSe monolayers

“… 13 Recently, Janus WSSe monolayers have been fabricated through the CVD method. 14 The MXY (M = Mo, W; X, Y = S, Se) monolayers have proven excellent electronic and optical properties, realizing them potential candidates for designing optoelectronic, 15 piezoelectric, 16 photocatalysis, 17 and spintronic devices. 18 More recently, it has been demonstrated that all single layer Janus CrXY (X, Y = S, Se, Te) are energetically and thermally stable, and display semiconducting band gap nature (in the range of 1.10–1.57 eV), have good optical absorption in the near infra-red region and hold a suitable band edge for fully photocatalytic water splitting.…”