材料科学
石墨烯
单层
带隙
密度泛函理论
电子结构
凝聚态物理
电子能带结构
纳米技术
计算化学
光电子学
化学
物理
作者
A. Bafekry,Mehrdad Faraji,Mohamed M. Fadlallah,Hamad Rahman Jappor,S. Karbasizadeh,Mitra Ghergherehchi,D. Gogova
标识
DOI:10.1088/1361-648x/ac2a7b
摘要
In a very recent accomplishment, the two-dimensional form of biphenylene network (BPN) has been fabricated. Motivated by this exciting experimental result on 2D layered BPN structure, herein we perform detailed density-functional theory-based first-principles calculations, in order to gain insight into the structural, mechanical, electronic and optical properties of this promising nanomaterial. Our theoretical results reveal the BPN structure is constructed from three rings of tetragon, hexagon and octagon, meanwhile the electron localization function shows very strong bonds between the C atoms in the structure. The dynamical stability of BPN is verified via the phonon band dispersion calculations. The mechanical properties reveal the brittle behavior of BPN monolayer. The Young's modulus has been computed as 0.1 TPa, which is smaller than the corresponding value of graphene, while the Poisson's ratio determined to be 0.26 is larger than that of graphene. The band structure is evaluated to show the electronic features of the material; determining the BPN monolayer as metallic with a band gap of zero. The optical properties (real and imaginary parts of the dielectric function, and the absorption spectrum) uncover BPN as an insulator along thezzdirection, while owning metallic properties inxxandyydirections. We anticipate that our discoveries will pave the way to the successful implementation of this 2D allotrope of carbon in advanced nanoelectronics.
科研通智能强力驱动
Strongly Powered by AbleSci AI