First-Principles Observation of Bonded 2D B4C3 Bilayers

Jiacai Shen; Feng Zheng; Shaoxian Wang; Zi-Zhong Zhu; Shunqing Wu; Xiao-Fei Li; Xinrui Cao; Yi Luo

doi:10.1021/acsomega.1c01073

First-Principles Observation of Bonded 2D B₄C₃ Bilayers

ACS Omega. 2021 May 13;6(20):13218-13224. doi: 10.1021/acsomega.1c01073. eCollection 2021 May 25.

Authors

Jiacai Shen¹, Feng Zheng¹, Shaoxian Wang², Zi-Zhong Zhu¹, Shunqing Wu¹, Xiao-Fei Li³, Xinrui Cao^{1

4}, Yi Luo⁵

Affiliations

¹ Collaborative Innovation Center for Optoelectronic Semiconductors and Efficient Devices, Department of Physics, Xiamen University, Xiamen 361005, China.
² Shandong Key Laboratory of Medical Physics and Image Processing & Shandong Provincial Engineering and Technical Center of Light Manipulations, School of Physics and Electronics, Shandong Normal University, Jinan 250358, China.
³ School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China, Chengdu, Sichuan 610054, China.
⁴ Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.
⁵ Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden.

Abstract

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.