BC2P/graphene and BC2P/Black phosphorus van der Waals heterostructures with direct band gap and high carrier mobility, hardness and light absorption

IF 3.3 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Superlattices and Microstructures Pub Date : 2021-12-01 DOI:10.1016/j.spmi.2021.107084
Xi Fu , Xiaoli Cheng , Dan Wu , Wenhu Liao , Jiyuan Guo , Bengang Bao , Liming Li
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引用次数: 1

Abstract

In this paper, we stacked graphene, black phosphorus (BP) and a BC2P monolayer to form one BC2P/BP and three BC2P/graphene (-a, -b, -c) vdW heterostructures based on examining the stability of BC2P monolayer predicted by our group. Firstly, we discussed structures and formed possibilities of four vdW heterostructures by calculating binding energies, elastic constants and plane-averaged differential charge densities respectively, and found they are hard 2D materials even larger than the graphene. Secondly, four vdW heterostructures are direct semiconductors with the band gap as 1.053, 1.525, 0.148 and 1.085 eV under the HSE06 or PBE functional respectively, and have at least a high carrier mobility with the value as ∼104 cm2/V·s or up to ∼105 cm2/V·s. Thirdly, under different in-plane stresses from −6% to 6%, their optical absorption coefficient peaks shift from the ultraviolet light area to the visible light area accordingly, and the BC2P/BP heterostructure can transfer from a metal to a semiconductor. Additionally, when the strain ratio is −6%, their absorption coefficients can reach up to the largest value respectively, especially the absorption coefficient of BC2P/BP heterostructure can reach up to the value 29% of incident light. These results make four vdW heterostructures to be well potential materials for the application of photovoltaics and optoelectronics devices.

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BC2P/石墨烯和BC2P/黑磷具有直接带隙、高载流子迁移率、硬度和光吸收的范德华异质结构
在本文中,我们将石墨烯,黑磷(BP)和BC2P单层堆叠在一起,形成了一个BC2P/BP和三个BC2P/石墨烯(-a, -b, -c) vdW异质结构。首先,我们分别通过计算结合能、弹性常数和平面平均微分电荷密度,讨论了四种vdW异质结构的结构和形成可能性,发现它们是比石墨烯更大的硬质二维材料。其次,四种vdW异质结构是直接半导体,在HSE06或PBE功能下,带隙分别为1.053、1.525、0.148和1.085 eV,载流子迁移率至少为~ 104 cm2/V·s或高达~ 105 cm2/V·s。第三,在- 6% ~ 6%的面内应力范围内,其光吸收系数峰从紫外光区向可见光区偏移,BC2P/BP异质结构可以从金属向半导体转移。此外,当应变比为- 6%时,它们的吸收系数分别达到最大值,特别是BC2P/BP异质结构的吸收系数可达入射光的29%。这些结果使得四种vdW异质结构在光伏和光电子器件的应用中具有良好的潜力。
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来源期刊
Superlattices and Microstructures
Superlattices and Microstructures 物理-物理:凝聚态物理
CiteScore
6.10
自引率
3.20%
发文量
35
审稿时长
2.8 months
期刊介绍: Micro and Nanostructures is a journal disseminating the science and technology of micro-structures and nano-structures in materials and their devices, including individual and collective use of semiconductors, metals and insulators for the exploitation of their unique properties. The journal hosts papers dealing with fundamental and applied experimental research as well as theoretical studies. Fields of interest, including emerging ones, cover: • Novel micro and nanostructures • Nanomaterials (nanowires, nanodots, 2D materials ) and devices • Synthetic heterostructures • Plasmonics • Micro and nano-defects in materials (semiconductor, metal and insulators) • Surfaces and interfaces of thin films In addition to Research Papers, the journal aims at publishing Topical Reviews providing insights into rapidly evolving or more mature fields. Written by leading researchers in their respective fields, those articles are commissioned by the Editorial Board. Formerly known as Superlattices and Microstructures, with a 2021 IF of 3.22 and 2021 CiteScore of 5.4
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