文献类型：期刊文献

英文题名：Tuning Band Gaps in Twisted Bilayer Borophene

作者：Jin, Xujie[1,2];Wang, Xiaoyuan[1,2];Wu, Rongyao[1,2];Gao, Yang[1,2,3];Yan, Yabin[1,2];Xuan, Fuzhen[1,2]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tech, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China;[3]Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Wuhan 430074, Hubei, Peoples R China

年份：2022

卷号：126

期号：41

起止页码：17769

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20224212976984);WOS:【SCI-EXPANDED(收录号:WOS:000876968100001)】；

基金：Y.Y. thanks the National Natural Science Foundation of China (NSFC) (Grant No. 52275149), Natural Science Foundation of Shanghai (Grant No. 19ZR1413200), Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning for support. Y.G. thanks the NSFC 52275146 and the Open Project Program of Wuhan National Laboratory for Optoelectronics NO. 2020WNLOKF007 for support. F.Z.X. thanks the NSFC 51835003 for support.

语种：英文

外文关键词：Calculations - Density functional theory - Electric fields - Electronic properties - Van der Waals forces

摘要：Two-dimensional (2D) materials have captured considerable attention owing to their different properties compared to those of three-dimensional (3D) structures. The participation of rotation angles allows 2D bilayer materials to show more diverse physical properties. Here, we investigated the structural and electronic properties of bilayer borophene with four different rotation angles using first-principles calculations based on the density functional theory method. We found that the cohesive energy shows the same trend as the interlayer spacing, where the system with 83.1 degrees is the most stable and its partial charge density shows the formation of apparent interlayer pi-bonds. Meanwhile, the rotation angles alter the energy band structures and reduce the band gap sizes. It is worth noting that when 83.1 degrees, a Dirac-like cone exists in Gamma-Y. Finally, 31.4 and 83.1 degrees bilayer borophene with initial band gaps exhibit the same band gap change behavior under external electric fields. These results extend the understanding of the interlayer interactions of twisted bilayer borophene with van der Waals interactions and provide a new and effective approach to precisely tune the band structure in bilayer materials.