Emergence of metal-semiconductor phase transition in MX2(M = Ni, Pd, Pt; X = S, Se, Te) moiré superlattices
Jie Li(李杰)1,†, Rui-Zi Zhang(张瑞梓)2,†, Jinbo Pan(潘金波)2,3, Ping Chen(陈平)1,‡, and Shixuan Du(杜世萱)2,3,4,§
1 Center On Nanoenergy Research, Guangxi Key Laboratory for Relativistic Astrophysics, School of Physical Science and Technology, Guangxi University, Nanning 530004, China; 2 Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China; 3 University of Chinese Academy of Sciences, Beijing 100049, China; 4 Songshan Lake Materials Laboratory, Dongguan 523808, China
Abstract Two-dimensional (2D) moiré superlattices with a small twist in orientation exhibit a broad range of physical properties due to the complicated intralayer and interlayer interactions modulated by the twist angle. Here, we report a metal-semiconductor phase transition in homojunction moiré superlattices of NiS and PtTe with large twist angles based on high-throughput screening of 2D materials (, Pd, Pt; , Se, Te) via density functional theory (DFT) calculations. Firstly, the calculations for different stacking configurations (AA, AB and AC) reveal that AA stacking ones are stable for all the bilayer . The metallic or semiconducting properties of these 2D materials remain invariable for different stacking without twisting except for NiS and PtTe. For the twisted configurations, NiS transfers from metal to semiconductor when the twist angles are 21.79, 27.79, 32.20 and 60. PtTe exhibits a similar transition at 60. The phase transition is due to the weakened d-p orbital hybridization around the Fermi level as the interlayer distance increases in the twisted configurations. Further calculations of untwisted bilayers with increasing interlayer distance demonstrate that all the materials undergo metal-semiconductor phase transition with the increased interlayer distance because of the weakened d-p orbital hybridization. These findings provide fundamental insights into tuning the electronic properties of moiré superlattices with large twist angles.
(Metal-insulator transitions and other electronic transitions)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 52472153, 11704081, and 62488201), the National Key Research and Development Program of China (Grant No. 2022YFA1204100), National Science and Technology Innovation Talent Cultivation Program (Grant No. 2023BZRC016), Guangxi Natural Science Foundation (Grant No. 2020GXNSFAA297182), and the special fund for “Guangxi Bagui Scholars.”
Corresponding Authors:
Ping Chen, Shixuan Du
E-mail: chenping@gxu.edu.cn;sxdu@iphy.ac.cn
Cite this article:
Jie Li(李杰), Rui-Zi Zhang(张瑞梓), Jinbo Pan(潘金波), Ping Chen(陈平), and Shixuan Du(杜世萱) Emergence of metal-semiconductor phase transition in MX2(M = Ni, Pd, Pt; X = S, Se, Te) moiré superlattices 2025 Chin. Phys. B 34 037302
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