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Molecules 2019, 24(3), 639; https://doi.org/10.3390/molecules24030639

First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX)

1,*
,
2
and
2,*
1
School of Science, Shandong Jianzhu University, Jinan 250101, China
2
Key Laboratory for Information Science of Electromagnetic Waves (MoE), Key Laboratory of Micro and Nano Photonic Structures (MoE) and Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China
*
Authors to whom correspondence should be addressed.
Received: 23 December 2018 / Revised: 7 February 2019 / Accepted: 8 February 2019 / Published: 12 February 2019
(This article belongs to the Special Issue Black Phosphorus: Application in Materials Science)
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Abstract

Group IV monochalcogenides M X (M = Ge, Sn; X = S, Se)-semiconductor isostructure to black phosphorene-have recently emerged as promising two-dimensional materials for ultrathin-film photovoltaic applications owing to the fascinating electronic and optical properties. Herein, using first-principles calculations, we systematically investigate the orbital contribution electronic properties, angular and strain dependence on the carrier effective masses of monolayer M X . Based on analysis on the orbital-projected band structure, the VBMs are found to be dominantly contributed from the p z orbital of X atom, while the CBM is mainly dominated by p x or p y orbital of M atom. 2D SnS has the largest anisotropy ratio due to the lacking of s orbital contribution which increases the anisotropy. Moreover, the electron/hole effective masses along the x direction have the steeper tendency of increase under the uniaxial tensile strain compared to those along y direction. View Full-Text
Keywords: first-principles calculations; phosphorene analogues; effective mass; anisotropic property first-principles calculations; phosphorene analogues; effective mass; anisotropic property
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Xu, Y.; Xu, K.; Zhang, H. First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX). Molecules 2019, 24, 639.

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