Ultra-high anisotropy and electronic property of two-dimensional PbSnS2 with a black phosphorus structure

doi:10.1088/1674-1056/ae1568

Abstract Novel two-dimensional materials with fascinating electronic structures hold promise for applications in electronics, optoelectronics, and sensor devices. In this work, the mechanical, anisotropic， and electronic properties of PbSnS$_2$ monolayer, which adopts a black-phosphorus-like structure, were systematically investigated using density functional theory calculations. The PbSnS$_2$ monolayer is identified as an indirect band gap semiconductor. The band gap is predicated to be 1.22 eV and 1.69 eV by PBE functional and HSE06 methods, respectively. Notably, it exhibits a high anisotropic carrier mobility as $\mu_{\rm e}= 4.46\times 10^3$ cm$^2\cdot$V$^{-1}\cdot$s$^{-1}$ with electrons preferentially transporting along the zigzag direction. The band gap can be effectively narrowed under the strains in the armchair direction whereas enlarged in the zigzag direction. In addition, PbSnS$_2$ monolayer exhibits strong optical absorption in visible-light and ultra-visible regions. Our findings suggest that the ultra-high anisotropy in both carrier mobility and optical absorption makes PbSnS$_2$ monolayer a promising candidate for applications in unipolar field-effect transistors and photosensitive devices. This study provides valuable insights for future exploration of low-dimensional materials with tailored functionalities.

Keywords: two-dimensional materials electronic structures anisotropic properties first-principles calculations

Received: 01 August 2025
Revised: 11 October 2025
Accepted manuscript online: 21 October 2025

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.63.-b	(Electronic transport in nanoscale materials and structures)
	78.20.-e	(Optical properties of bulk materials and thin films)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the Natural Science Foundation of Hubei Province, China (Grant No. 2023AFB456), the Fund for Innovation Team in Colleges for Science and Technology of Hubei Province, China (Grant No. T2021012), the Doctoral Scientific Research Foundation of HUAT (Grant Nos. BK202483, BK202302, and BK202208), the Fund for Hubei Key Laboratory of Energy Storage and Power Battery (Grant No. QCCLSZK2021A06), and the Open Foundation Project of Hubei Key Laboratory of Optical Information and Pattern Recognition (Grant No. 202403) of Wuhan Institute of Technology and College Students Innovation and Entrepreneurship Training Program (Grant Nos. DC2023074 and DC2024087) of HUAT.

Corresponding Authors: Chengrui Wu, Juntao Yang
E-mail: crwu@huat.edu.cn;jtyang@huat.edu.cn

Cite this article:

Xinlong Wang(王鑫龙), Shihao Wang(王诗皓), Yandi Jiang(姜彦迪), Qing Min(闵清), Haiming Huang(黄海铭), Chengrui Wu(吴承瑞), and Juntao Yang(杨俊涛) Ultra-high anisotropy and electronic property of two-dimensional PbSnS₂ with a black phosphorus structure 2026 Chin. Phys. B 35 057304

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Ultra-high anisotropy and electronic property of two-dimensional PbSnS2 with a black phosphorus structure

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Ultra-high anisotropy and electronic property of two-dimensional PbSnS₂ with a black phosphorus structure