Nha P H, Nguyen Chuong V, Hieu Nguyen N, Phuc Huynh V, Nguyen Cuong Q
Faculty of Electrical Engineering, Hanoi University of Industry Hanoi 100000 Vietnam
Department of Materials Science and Engineering, Le Quy Don Technical University Hanoi Vietnam
Nanoscale Adv. 2024 Jan 9;6(4):1193-1201. doi: 10.1039/d3na00852e. eCollection 2024 Feb 13.
The emergence of van der Waals (vdW) heterostructures, which consist of vertically stacked two-dimensional (2D) materials held together by weak vdW interactions, has introduced an innovative avenue for tailoring nanoelectronic devices. In this study, we have theoretically designed a metal/semiconductor heterostructure composed of NbS and Janus MoSSe, and conducted a thorough investigation of its electronic properties and the formation of contact barriers through first-principles calculations. The effects of stacking configurations and the influence of external electric fields in enhancing the tunability of the NbS/Janus MoSSe heterostructure are also explored. Our findings demonstrate that the NbS/MoSSe heterostructure is not only structurally and thermally stable but also exfoliable, making it a promising candidate for experimental realization. In its ground state, this heterostructure exhibits p-type Schottky contacts characterized by small Schottky barriers and low tunneling barrier resistance, showing its considerable potential for utilization in electronic devices. Additionally, our findings reveal that the electronic properties, contact barriers and contact types of the NbS/MoSSe heterostructure can be tuned by applying electric fields. A negative electric field leads to a conversion from a p-type Schottky contact to an n-type Schottky contact, whereas a positive electric field gives rise to a transformation from a Schottky into an ohmic contact. These insights offer valuable theoretical guidance for the practical utilization of the NbS/MoSSe heterostructure in the development of next-generation electronic and optoelectronic devices.
范德华(vdW)异质结构的出现为由弱范德华相互作用垂直堆叠的二维(2D)材料组成,为定制纳米电子器件开辟了一条创新途径。在本研究中,我们从理论上设计了一种由NbS和Janus MoSSe组成的金属/半导体异质结构,并通过第一性原理计算对其电子性质和接触势垒的形成进行了深入研究。还探讨了堆叠构型的影响以及外部电场对增强NbS/Janus MoSSe异质结构可调性的影响。我们的研究结果表明,NbS/MoSSe异质结构不仅在结构和热稳定性方面良好,而且可剥离,使其成为实验实现的有前途的候选材料。在基态下,这种异质结构表现出p型肖特基接触,其特征是肖特基势垒小且隧穿势垒电阻低,显示出其在电子器件中应用的巨大潜力。此外,我们的研究结果表明,通过施加电场可以调节NbS/MoSSe异质结构的电子性质、接触势垒和接触类型。负电场导致从p型肖特基接触转变为n型肖特基接触,而正电场则导致从肖特基接触转变为欧姆接触。这些见解为NbS/MoSSe异质结构在下一代电子和光电器件开发中的实际应用提供了有价值的理论指导。