Monolayers Sn2Te2X4 (X = P, As) as promising materials for photocatalytic water splitting and flexible devices: a DFT study

Dat D Vo; Tuan V Vu; A I Kartamyshev; Thi H Ho; Nguyen N Hieu

doi:10.1039/d4na00563e

Monolayers Sn₂Te₂X₄ (X = P, As) as promising materials for photocatalytic water splitting and flexible devices: a DFT study

Nanoscale Adv. 2024 Sep 24;6(23):6019-6028. doi: 10.1039/d4na00563e. Online ahead of print.

Authors

Dat D Vo^{1

2}, Tuan V Vu^{1

2}, A I Kartamyshev^{1

2}, Thi H Ho^{1

2}, Nguyen N Hieu^{3

4}

Affiliations

¹ Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam [email protected].
² Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University Ho Chi Minh City Vietnam.
³ Institute of Research and Development, Duy Tan University Da Nang 550000 Vietnam [email protected].
⁴ Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam.

Abstract

First principles calculation was performed to study the Sn₂Te₂X₄ (X = P, As) monolayers. Structural investigation confirms the stability of the two monolayers with Young's modulus in the range of 30.34-33.65 N m^-1 and a Poisson's ratio of 0.18-0.21. The two monolayers are semiconductors with a direct band gap of 1.52-1.66 eV. The light absorption rate of the two monolayers is rather high 10⁴-10⁵ cm^-1. Both monolayers have high charge carrier mobility and suitable VBM and CBM positions for the redox reaction. The η _STH efficiency of both materials (15.76-17.12%) is close to the theoretical limit of 18%. Moreover, moderate strains can improve the light absorption rate, while the suitable VBM and CBM positions are preserved. These characteristics suggest that Sn₂Te₂X₄ (X = P, As) monolayers are good candidates for being applied in flexible devices and for the conversion of solar energy to other types of energy.