Xi Fu , Xiaoli Cheng , Dan Wu , Wenhu Liao , Jiyuan Guo , Bengang Bao , Liming Li
{"title":"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","authors":"Xi Fu , Xiaoli Cheng , Dan Wu , Wenhu Liao , Jiyuan Guo , Bengang Bao , Liming Li","doi":"10.1016/j.spmi.2021.107084","DOIUrl":null,"url":null,"abstract":"<div><p><span>In this paper, we stacked graphene, black phosphorus (BP) and a BC</span><sub>2</sub>P monolayer to form one BC<sub>2</sub>P/BP and three BC<sub>2</sub><span>P/graphene (-a, -b, -c) vdW heterostructures based on examining the stability of BC</span><sub>2</sub><span>P monolayer predicted by our group. Firstly, we discussed structures and formed possibilities of four vdW heterostructures by calculating binding energies, elastic constants<span> and plane-averaged differential charge densities respectively, and found they are hard 2D materials<span> 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 ∼10</span></span></span><sup>4</sup> cm<sup>2</sup>/V·s or up to ∼10<sup>5</sup> cm<sup>2</sup><span>/V·s. Thirdly, under different in-plane stresses from −6% to 6%, their optical absorption coefficient<span> peaks shift from the ultraviolet light area to the visible light area accordingly, and the BC</span></span><sub>2</sub>P/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 BC<sub>2</sub><span>P/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<span> and optoelectronics devices.</span></span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":"160 ","pages":"Article 107084"},"PeriodicalIF":3.3000,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"BC2P/graphene and BC2P/Black phosphorus van der Waals heterostructures with direct band gap and high carrier mobility, hardness and light absorption\",\"authors\":\"Xi Fu , Xiaoli Cheng , Dan Wu , Wenhu Liao , Jiyuan Guo , Bengang Bao , Liming Li\",\"doi\":\"10.1016/j.spmi.2021.107084\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span>In this paper, we stacked graphene, black phosphorus (BP) and a BC</span><sub>2</sub>P monolayer to form one BC<sub>2</sub>P/BP and three BC<sub>2</sub><span>P/graphene (-a, -b, -c) vdW heterostructures based on examining the stability of BC</span><sub>2</sub><span>P monolayer predicted by our group. Firstly, we discussed structures and formed possibilities of four vdW heterostructures by calculating binding energies, elastic constants<span> and plane-averaged differential charge densities respectively, and found they are hard 2D materials<span> 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 ∼10</span></span></span><sup>4</sup> cm<sup>2</sup>/V·s or up to ∼10<sup>5</sup> cm<sup>2</sup><span>/V·s. Thirdly, under different in-plane stresses from −6% to 6%, their optical absorption coefficient<span> peaks shift from the ultraviolet light area to the visible light area accordingly, and the BC</span></span><sub>2</sub>P/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 BC<sub>2</sub><span>P/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<span> and optoelectronics devices.</span></span></p></div>\",\"PeriodicalId\":22044,\"journal\":{\"name\":\"Superlattices and Microstructures\",\"volume\":\"160 \",\"pages\":\"Article 107084\"},\"PeriodicalIF\":3.3000,\"publicationDate\":\"2021-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Superlattices and Microstructures\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0749603621002822\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Superlattices and Microstructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0749603621002822","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
BC2P/graphene and BC2P/Black phosphorus van der Waals heterostructures with direct band gap and high carrier mobility, hardness and light absorption
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.
期刊介绍:
Superlattices and Microstructures has continued as Micro and Nanostructures. 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