First-Principles Observation of Bonded 2D B4C3 Bilayers

Shen, JiacaiXiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China. (författare)

QC 20210629
Two-dimensional (2D) B-C compounds possess rich allotropic structures with many applications. Obtaining new 2D B4C3 structures is highly desirable due to the novel applications of three-dimensional (3D) B4C3 in protections. In this work, we proposed a new family of 2D B4C3 from the first-principles calculations. Distinct from previous observations, this family of 2D B4C3 consists of bonded 2D B4C3 bilayers. Six different types of bilayers with distinct bonded structures are found. The phonon spectrum calculations and ab initio molecular dynamics simulations at room temperature demonstrate their dynamic and thermal stabilities. Low formation energies suggest the high possibility of realizing such structures in experiments. Rich electronic structures are found, and the predicted Young's moduli are even higher than those of the previous ones. It is revealed that the unique electronic and mechanical properties are rooted in the bonding structures, indicating the prompting applications of this family of 2D B4C3 materials in photovoltaics, nanoelectronics, and nanomechanics.

Zheng, FengXiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China. (författare)
Wang, ShaoxianShandong Normal Univ, Shandong Key Lab Med Phys & Image Proc, Sch Phys & Elect, Jinan 250358, Peoples R China.;Shandong Normal Univ, Shandong Prov Engn & Tech Ctr Light Manipulat, Sch Phys & Elect, Jinan 250358, Peoples R China. (författare)
Zhu, Zi-ZhongXiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China. (författare)
Wu, ShunqingXiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China. (författare)
Li, Xiao-FeiUniv Elect Sci & Technol China, Sch Optoelect Sci & Engn, Chengdu 610054, Sichuan, Peoples R China. (författare)
Cao, XinruiXiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China.;Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China. (författare)
Luo, Yi,1965-KTH,Teoretisk kemi och biologi(Swepub:kth)u126eitw (författare)
Xiamen Univ, Collaborat Innovat Ctr Optoelect Semicond & Effic, Dept Phys, Xiamen 361005, Peoples R China.Shandong Normal Univ, Shandong Key Lab Med Phys & Image Proc, Sch Phys & Elect, Jinan 250358, Peoples R China.;Shandong Normal Univ, Shandong Prov Engn & Tech Ctr Light Manipulat, Sch Phys & Elect, Jinan 250358, Peoples R China. (creator_code:org_t)

Av författaren/redakt...: Shen, Jiacai; Zheng, Feng; Wang, Shaoxian; Zhu, Zi-Zhong; Wu, Shunqing; Li, Xiao-Fei; visa fler...; Cao, Xinrui; Luo, Yi, 1965-; visa färre...

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