Computational study of two-dimensional SnGe₂N₄ as a promising photocatalyst for the oxygen evolution reaction

Abstract

In the domain of photocatalysis, the oxygen evolution reaction (OER) serves as a crucial process in sustainable energy production. The development of efficient photocatalysts for OER is therefore highly desirable....

Computational prediction of phosphorene and graphene-like AsP3 monolayers

“…23 These results for the G-AsP 3 monolayer are consistent with the reported bandgap. 61 Furthermore, the obtained bandgap values fall in the range desirable for water splitting photocatalysis (1.23–3 eV), 62,63 highlighting the potential of the studied monolayers as photocatalysts.…”

“…Although the traditional DPT has been reported to suppress the scattering effect of transverse acoustic phonons resulting in overestimation of the carrier mobility, 64,65 it has been widely used by researchers for its simple formula. 61,62,65–69 DPT was therefore used to predict carrier mobility in P-AsP 3 and G-AsP 3 monolayers according to the following formula. 50,70 In eqn (2), e (elementary charge), ħ (reduced Planck's constant), T (room temperature), and k B (Boltzmann constant) are constants.…”