Novel 2D PC5 with a Dirac Cone and Edge‐Size Dependence. Issue 3 (7th July 2021)

• Record Type: Journal Article
• Authors: Shang, Ling; Liu, Peng-Fei; Gao, Heng; Wu, Wei; Wang, Yin; Gao, Zhibin; Wang, Bao-Tian; Ren, Wei
• Other Names: Zhou Kun guestEditor.; Liu Bo guestEditor.; Cai Yongqing guestEditor.; Dmitriev Sergey V. guestEditor.; Li Shaofan guestEditor.
• Is Part Of: Physica status solidi. Volume 16:Issue 3(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-07-07
• Subjects: biaxial strain -- Dirac cones -- phosphorus carbides -- 2D materials; Solid state physics -- Periodicals; 530.4105
• DOI: 10.1002/pssr.202100203
• Languages: English
• ISSNs: 1862-6254

Abstract

Abstract : 2D materials with Dirac cones, which show a linear band character near the Fermi level, exhibit many novel properties. Herein, based on first‐principles calculations, the 2D phosphorus carbide ( PC 5 ) monolayer is studied systematically. The stability is examined by calculating the formation energy, phonon dispersion, and elastic constants as well as by performing ab initio molecular dynamics (AIMD) simulations. Due to the similarity of its structure to that of graphene, one Dirac cone is exactly located at the Fermi level, which is very robust against external biaxial and uniaxial strains. Treating the PC 5 monolayer as graphene with doped P atoms along the armchair direction, a 3 N rule is found similar to that of graphene nanoribbons with armchair edges. These physical properties make the PC 5 monolayer a promising 2D material for emerging electronics applications. Abstract : The 2D hexagonal PC5 monolayer exhibits one robust Dirac cone at the Fermi level, which mainly originates from the contribution of C p z orbitals and is very robust against external biaxial and uniaxial strains. Treating it as doped graphene with P atom chains along the armchair direction, a 3 N rule, similar to that of graphene, is found.