In this paper, detailed investigations of the electronic and optical properties of a Janus SnSSe monolayer under a biaxial strain and electric field using ab initio methods are presented.

Following the successful synthesis of single-layer metallic Janus MoSH and semiconducting MoSi 2 N 4 , we investigate the electronic and interfacial features of metal/semiconductor MoSH/MoSi 2 N 4 van der Waals (vdW) contact. We find that the metal/semiconductor MoSH/MoSi 2 N 4 contact forms p-type Schottky contact (p-ShC type) with small Schottky barrier (SB), suggesting that Janus MoSH can be considered as an efficient metallic contact to MoSi 2 N 4 semiconductor with high charge injection efficiency. The electronic structure and interfacial features of the MoSH/MoSi 2 N 4 vdW heterostructure are tunable under strain and electric fields, which give rise to the SB change and the conversion from p-ShC to n-ShC type and from ShC to Ohmic contact. These findings could provide a new pathway for the design of optoelectronic applications based on metal/semiconductor MoSH/MoSi 2 N 4 vdW heterostructures.

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In this work, we investigated the electronic, optical and photocatalytic properties of a blue phosphorene–BAs (BlueP–BAs) vdW heterostructure using first-principles calculations.

Motivated by the successful synthesis of two-dimensional MoSi$_2$N$_4$ [Science 369 (2020) 670-674] and Janus MoSSe [Nature Nanotechnol. 12 (2017) 744-749], in this work, we propose a novel 2D Janus XMoGeN$_2$...

van der Waals heterostructures provide a powerful platform for engineering the electronic properties and for exploring exotic physical phenomena of two-dimensional materials. Here, we construct a graphene/BSe heterostructure and examine its electronic characteristics and the tunability of contact types under electric fields. Our results reveal that the graphene/BSe heterostructure is energetically, mechanically, and thermodynamically stable at room temperature. It forms a p-type Schottky contact and exhibits a high carrier mobility, making it a promising candidate for future Schottky field-effect transistors. Furthermore, applying an electric field not only reduces contact barriers but also induces a transition from a p-type to an n-type Schottky contact and from a Schottky to an ohmic contact, offering further potential for the control and manipulation of the heterostructure's electronic properties. Our findings offer a rational basis for the design of energy-efficient and tunable heterostructure devices based on the graphene/BSe heterostructure.

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Stacking different two-dimensional materials to generate vertical heterostructure has been considered as a promising way to obtain desired properties and improve the device's performance. Here, in this work, using first...