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Nanomaterials
Volume 15
Issue 24
10.3390/nano15241877
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

Large Piezoelectric Response and High Carrier Mobilities Enhanced via 6s2 Hybridization in Bismuth Chalcohalide Monolayers

by
Jing Shi
1,2,*,
Chang Han
2,3,
Haibo Niu
1,*,
Youzhang Zhu
1,
Yachao Liu
4 and
Vei Wang
4
1
Engineering Research Center of Photovoltaic Technologies and Systems-Universities of Shaanxi Province, Department of Physics, Xi’an Jiaotong University City College, Xi’an 710018, China
2
Qingdao Advanced Manufacturing Powder Engineering Research Center, Qingdao R&D Institute, Xi’an Jiaotong University, Qingdao 266330, China
3
MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi’an Jiaotong University, Xi’an 710049, China
4
Department of Applied Physics, Xi’an University of Technology, Xi’an 710054, China
*
Authors to whom correspondence should be addressed.
Nanomaterials 2025, 15(24), 1877; https://doi.org/10.3390/nano15241877
Submission received: 24 November 2025 / Revised: 9 December 2025 / Accepted: 12 December 2025 / Published: 14 December 2025
(This article belongs to the Section Nanoelectronics, Nanosensors and Devices)
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Abstract

In this study, we systematically investigated the piezoelectric and carrier transport properties of two-dimensional (2D) Bi-based chalcohalide monolayers (BiXY, X = Se, Te; Y = Br, I) using first-principles calculations. The phonon dispersion and elastic properties proved that BiXY monolayers are dynamically and mechanically stable. Our results reveal that the stereochemically active 6s2 lone-pair electrons of Bi3+ play a crucial role in determining the structural and electronic characteristics of these systems. The simultaneous enhancement of Born effective charges and the strong sensitivity of atomic positions to external strain give rise to pronounced piezoelectric responses in BiXY monolayers. Specifically, the calculated piezoelectric coefficients (d11) reached 13.16 and 17.76 pm/V for BiSeBr and BiSeI, respectively. The carrier transport properties were estimated using the deformation potential (DP) theory, which yielded upper-bound values under idealized conditions. For instance, in BiTeBr, the effective masses of electrons and holes were 0.15 and 0.40 m0, respectively, leading to high carrier mobilities of 2736.1 and 2689.9 cm2 V−1 s−1. These findings highlight the potential of Bi-based chalcohalide monolayers as promising candidates for next-generation multi-functional nanoelectronic and piezoelectric devices.
Keywords: BiXY monolayers; DFT calculations; piezoelectric property; optical property BiXY monolayers; DFT calculations; piezoelectric property; optical property
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MDPI and ACS Style

Shi, J.; Han, C.; Niu, H.; Zhu, Y.; Liu, Y.; Wang, V. Large Piezoelectric Response and High Carrier Mobilities Enhanced via 6s2 Hybridization in Bismuth Chalcohalide Monolayers. Nanomaterials 2025, 15, 1877. https://doi.org/10.3390/nano15241877

AMA Style

Shi J, Han C, Niu H, Zhu Y, Liu Y, Wang V. Large Piezoelectric Response and High Carrier Mobilities Enhanced via 6s2 Hybridization in Bismuth Chalcohalide Monolayers. Nanomaterials. 2025; 15(24):1877. https://doi.org/10.3390/nano15241877

Chicago/Turabian Style

Shi, Jing, Chang Han, Haibo Niu, Youzhang Zhu, Yachao Liu, and Vei Wang. 2025. "Large Piezoelectric Response and High Carrier Mobilities Enhanced via 6s2 Hybridization in Bismuth Chalcohalide Monolayers" Nanomaterials 15, no. 24: 1877. https://doi.org/10.3390/nano15241877

APA Style

Shi, J., Han, C., Niu, H., Zhu, Y., Liu, Y., & Wang, V. (2025). Large Piezoelectric Response and High Carrier Mobilities Enhanced via 6s2 Hybridization in Bismuth Chalcohalide Monolayers. Nanomaterials, 15(24), 1877. https://doi.org/10.3390/nano15241877

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