Monolayer Ge2Te2P4 as a promising photocatalyst for solar driven water-splitting: a DFT study.

Abstract

The buckling hexagonal structure of Ge2Te2P4 was studied by first-principles calculations. The newly proposed structure was proven to be stable by analyzing its cohesive energy, phonon dispersion, elastic constants and AIMD results. Poisson's ratio of the Ge2Te2P4 monolayer is in the range 0.16-0.18, and Young's modulus is in the range 40.16-43.74 N m-1. The substituted Te atoms enhance the sp2 orbitals which strengthen the σ-bonds and therefore the thickness of the Ge2Te2P4 monolayer is smaller than that of monolayer GeP3. The Ge2Te2P4 monolayer has an indirect band gap of 1.85 eV, which can be narrowed by strains. The compressive band gaps from -2% to -4% change the electronic structure from the indirect band gap into the direct band gap. Strains can also increase the light absorption rate α(ω) in the visible region, which is 2-3 × 105 cm-1 at equilibrium. The Ge2Te2P4 monolayer has a suitable band gap and an appropriate VBM and CBM position for hydrogen generation. Under strain rate of 4% and higher, the VBM and CBM remain at suitable positions for hydrogen production. Another advantage of the Ge2Te2P4 monolayer is that its charge carrier mobilities are really high. The highest electron mobility is 1301.47 cm2 V-1 s-1, and the highest hole mobility is 28627.24 cm2 V-1 s-1, which are much higher than the mobility in monolayer GeP3. The Ge2Te2P4 monolayer has advantages for photocatalytic applications and it is necessary to perform further study on the material.