The versatile characteristics of Ars/SGaInS van der Waals heterostructures

Abstract

Two-dimensional (2D) materials with upright stacking form layered van der Waals heterostructures (vdWHs) are currently believed to be attractive prospects for optoelectronic, photocatalytic, and thermoelectric devices because they can merge the capabilities of distinct 2D materials. Herein, we evaluate the electronic, optical, photocatalytic, and thermoelectric response of model-I and model-II of Ars/SGaInS vdWHs via first-principles computations. The energetic, dynamical, and thermal stabilities of these vdWHs suggest great promise in experimental functionality. Model-I and model-II are indirect semiconductors with type-II band alignment and bandgaps of 1.53 eV and 1.86 eV, respectively. The built-in electric field considerably accelerates the transmission of electrons from the Ars layer to the SGaInS layer. Compared to pristine monolayers, both models contain appropriate band edge positions to ensure overall water splitting efficiently. Interestingly, at −8% compressive strain, model-I secures type-III band alignment, which is very advantageous for field-effect transistors. In the visible and ultraviolet zones of the radiating spectrum, the proposed vdWHs significantly improved the absorption spectra, and the biaxial strain also has a considerable impact on optical absorption. The investigated vdWHs have high Seebeck coefficients and substantial electrical conductivities, which contribute to high power factor values, particularly at 700 K. The outcomes specify that our designed Ars/SGaInS vdWHs have a multifunctional character that can perform a better role in optoelectronics, photovoltaics, photocatalysis, tunneling field effect transistors, and thermoelectric devices.