P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

Abstract

The development and design of clean and efficient water splitting photocatalysts is important for the current situation of energy shortage and environmental pollution. A new type of isomorphic GaSe/InS heterostructure is constructed, and the optoelectronic properties were studied through first-principles calculations. The results show that GaSe/InS vdW heterostructure is a type II semiconductor with a band gap of 2.09 eV. However, through the analysis of the energy band edge position and Gibbs free energy change of water splitting, it is found that the GaSe/InS heterostructure is difficult to undergo overall water splitting. Therefore, nonmetallic element P doping is considered, the established P-doped GaSe/InS (P-GaSe/InS) heterostructure could maintain the type II band arrangement, and under acidic conditions, P-GaSe/InS heterostructure could spontaneously undergo overall water splitting thermodynamically. Furthermore, the low exciton binding energy of P-GaSe/InS heterostructure highlights better light absorption performance. Therefore, these findings indicate that P-GaSe/InS heterostructure is a promising photocatalyst in overall water splitting.

Two-Dimensional Metal/Semiconductor Contact in a Janus MoSH/MoSi2N4 van der Waals Heterostructure

“…The MoSH monolayer exhibits metallic behavior, while the MoSi 2 N 4 monolayer shows semiconducting characteristic with a band gap of 1.81/2.38 eV, which is comparable with that of the experimental measurement of 1.94 eV, confirming the reliability of our calculations. Generally, it is obvious that the HSE06 method predicts a more accurate band gap of semiconductors. , However, the PBE band gap of the MoSi 2 N 4 monolayer is closer to the experimental band gap than the HSE06 method. Thus, we used the PBE method to calculate all the calculations.…”

An analysis of Schottky barrier in silicene/Ga2SeS heterostructures by employing electric field and strain

“…6(b), by using the formulas w Ga2SeS = E vac À E SC C and IP Ga2SeS = E vac À E SC V , respectively. 70 The carrier mobility is a parameter that is essential for efficiency in electronic, 71-73 photovoltaic 74,75 and photocatalytic [76][77][78] applications. However, most semiconductors have low carrier mobilities, 79 which restrict their feasibility in nano-electronic applications.…”

“…Also, there is a negative correlation between effective mass and carrier mobility, i.e., a small (high) effective mass indicates a high (small) carrier mobility. 76,78 We listed the essential parameters required to find carrier mobility (effective mass (m*) and deformation potential (E 1 )), and in-plane stiffness (C 2D,x ) in Table 3. For monolayer Ga 2 SeS, as expected the hole effective mass is found to be larger than the electron effective mass due to the flat-like VBM (see Fig.…”

Type-II Band Alignment and Tunable Optical Absorption in MoSSe/InS van der Waals Heterostructure

“…Zhu et al found that GaN/Zr 2 CO 2 heterostructure has a promising application in tunable high-performance optoelectronic nanodevices due to its large conduction band offset (CBO) and tunable band gap ( Zhu et al, 2021 ). Zhang et al proved that P-GaSe/InS isomorphous heterostructure has excellent performance as a photocatalytic and water splitting material ( Zhang et al, 2021 ).…”