Prediction of freestanding semiconducting bilayer borophenes
作者机构：Institute of Molecular ScienceShanxi UniversityTaiyuan 030006China Fenyang College of Shanxi Medical UniversityFenyang 032200China Department of Applied ChemistryYuncheng UniversityYuncheng 044000China State Key Laboratory of Mechanics and Control of Mechanical Structuresand Key Laboratory for Intelligent Nano Materials and Devices of Ministry of EducationNanjing University of Aeronautics and AstronauticsNanjing 210016China
出 版 物：《Nano Research》 (纳米研究（英文版）)
年 卷 期：2022年第15卷第6期
页 面：5752-5757页
核心收录：
学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学]
基 金：supported by the National Natural Science Foundation of China(Nos.21720102006 21973057 22073048 and 22003034)
主 题：boron nanomaterials blayer borophenes structures bonding semiconductors
摘 要：Supported bilayerα-borophene(BL-αborophene)on Ag(111)substrate has been synthesized in recent *** on the experimentally observed quasi-planar C_(6v)B_(36)(1),its monolayer assemblyα^(+)-borophene B_(11)(P6/mmm)(2),and extensive global minimum searches augmented with density functional theory calculations,we predict herein freestanding BL-α^(+)borophenes B_(22)(Cmmm)(3)and B_(22)(C2/m)(4)which,as the most stable BL borophenes reported to date,are composed of interwoven boron triple chains as boron analogs of monolayer graphene(5)consisting of interwoven carbon single *** nearly degenerate eclipsed B_(22)(3)and staggered B_(22)(4)with the hexagonal hole density ofη=1/12 and interlayer bonding density of u=1/4 appear to be two-dimensional semiconductors with the indirect band gaps of 0.952 and 1.144 eV,*** bonding analyses reveal one delocalized 12c-2eπbond over each hexagonal hole in both the B_(22)(3)and B_(22)(4),similar to the situation in monolayer graphene which contains one delocalized 6c-2eπbond over each C_(6)***,these BL-α^(+)borophenes appear to remain highly stable on Ag(111)substrate,presenting the possibility to form supported BL-α+borophenes.
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