Novel two-dimensional PdSe phase: A puckered material with excellent electronic and optical properties

doi:10.1007/s11467-022-1154-5

Front. Phys.

2022, Vol. 17

Issue (5) : 53504 https://doi.org/10.1007/s11467-022-1154-5

RESEARCH ARTICLE

Novel two-dimensional PdSe phase: A puckered material with excellent electronic and optical properties

Mingyun Huang¹, Xingxing Jiang¹, Yueshao Zheng¹, Zhengwei Xu¹, Xiong-Xiong Xue²(

), Keqiu Chen¹, Yexin Feng¹(

)

¹. Hunan Provincial Key Laboratory of Low-Dimensional Structural Physics & Devices, School of Physics and Electronics, Hunan University, Changsha 410082, China
². School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China

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Abstract

By combining structural search and first-principles calculations, we predict a new stable two-dimensional PdSe monolayer, and systematically investigate its structural, electronic and optical properties. The calculated formation enthalpy, phonon spectra and molecular dynamic simulations confirm that PdSe monolayer possesses excellent thermodynamic and dynamic stability. PdSe monolayer is a semiconductor with an indirect band gap of ∼ 1.10 eV. The carrier transport of PdSe monolayer is dominated by hole and exhibits remarkable anisotropy due to the intrinsic structure anisotropy. The optical properties also show obvious anisotropic characteristic with considerable absorption coefficient and broad absorption from the visible to ultraviolet regions. Benefiting from these excellent physical properties, PdSe monolayer is expected to be a promising candidate as electronic and optoelectronic devices.

Keywords first-principles calculation two-dimensional (2D) electronic structure structural search PdSe

Corresponding Author(s): Xiong-Xiong Xue,Yexin Feng

Issue Date: 02 April 2022

Cite this article:

Mingyun Huang,Xingxing Jiang,Yueshao Zheng, et al. Novel two-dimensional PdSe phase: A puckered material with excellent electronic and optical properties[J]. Front. Phys. , 2022, 17(5): 53504.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1154-5
https://academic.hep.com.cn/fop/EN/Y2022/V17/I5/53504

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