Zhu Xiangjiu, Jiang Hongxing, Zhang Yukai, Wang Dandan, Yang Lihua, Fan Lin, Chen Yanli, Qu Xin, Liu Yang
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, People's Republic of China.
J Phys Condens Matter. 2023 Aug 7;35(44). doi: 10.1088/1361-648X/ace86f.
Two-dimensional MoSiNis a member of the emerging 2D MANfamily, which has been synthesized in experiments, recently. Herein, we conduct a first-principles investigation to study more about the atomic and electronic structures of VC/MoSiN(1T-phase) van der Waals heterostructures (vdWHs) and interlayer distance and an external perpendicular electric field change their tunable electronic structures. We demonstrate that the VC/MoSiNvdWHs contact forms n-type Schottky contact with an ultralow Schottky barrier height of 0.17 eV, which is beneficial to enhance the charge injection efficiency. In addition, the electronic structure and interfacial properties of VC/MoSiNvdWHs can be transformed from n-type to p-type ShC through the effect of layer spacing and electric field. At the same time, the transition from ShC to OhC can also occur by relying on the electric field and different interlayer spacing. Our findings could give a novel approach for developing optoelectronic applications based on VC/MoSiNvdW heterostructures.
二维MoSiN是新兴的二维MAN家族的一员，该家族最近已在实验中合成。在此，我们进行第一性原理研究，以更多地了解VC/MoSiN（1T相）范德华异质结构（vdWHs）的原子和电子结构，以及层间距离和外部垂直电场如何改变其可调电子结构。我们证明，VC/MoSiN vdWHs接触形成n型肖特基接触，肖特基势垒高度超低，为0.17 eV，这有利于提高电荷注入效率。此外，通过层间距和电场的作用，VC/MoSiN vdWHs的电子结构和界面性质可以从n型转变为p型肖特基接触（ShC）。同时，依靠电场和不同的层间距，也可以发生从肖特基接触到欧姆接触（OhC）的转变。我们的研究结果可为基于VC/MoSiN vdW异质结构开发光电子应用提供一种新方法。
