Abstract
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.
Highlights
Two-dimensional (2D) materials are currently among the most appealing class of materials, with a wide range of application prospects, from aerospace components to nanotransistors and nanosensors
For the silicon phosphide (SiP), silicon arsenide (SiAs) and germanium arsenide (GeAs) monolayers, the conduction band minimums (CBM) coincide at the Γ-point, and these nanosheets can be categorized as direct band-gap semiconductors
An exception exists for the case of germanium phosphide (GeP) monolayer, in which the CBM occurs between the Γ-X path, resulting in an indirect band-gap
Summary
Two-dimensional (2D) materials are currently among the most appealing class of materials, with a wide range of application prospects, from aerospace components to nanotransistors and nanosensors. The 2D materials family includes a long list of members, thanks to the outstanding experimental accomplishments during the last decade This continuously expanding family comprises highly symmetric members, such as graphene, hexagonal boron-nitride (h-BN) [3,4] and 2H transition metal dichalcogenides [5,6]. The majority of research concentrations in the field of 2D materials has been devoted to the high symmetry structures, recently the low-symmetry counterparts are gaining considerable attention [13] This recent trend originates from the unique optical, electrical and transport properties of low-symmetry 2D materials, which offer novel possibilities for the design of angle-dependent advanced devices, such as photodetectors, polarized lasers and sensors, digital inverters and artificial synaptic devices [13,14,15,16]
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