Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope

Abstract

A potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene , has been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate was derived from the evolutionary-based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of graphene (rP16-P1m1) is mechanically, dynamically, and thermally stable and can achieve semiconducting with a direct band gap of 0.829 eV.

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

“…The measured lattice constant for SL 1H-MoS 2 a=3.157 Å and average height (vertical separation between S atoms) h=3.116 Å [50], while that calculated with the local density approximation (LDA) a=3.144 Å, h=3.111 Å, with the classical Perdew-Burke-Ernzerhof (PBE) generalised gradient approximation (GGA) a=3.220 Å, h=3.121 Å and with the modified Perdew-Burke-Ernzerhof GGA for solids (PBEsol) a=3.165 Å, h=3.120 Å, a similar trend can also be observed in other papers [12,51]. Once again, it was confirmed that the PBEsol is the overall best performing XC functional for identifying the structural and mechanical properties [4,52,53] and thus all subsequent calculations will use PBEsol XC functional.…”

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

“…The measured lattice constant for SL 1H-MoS a = 3.157 Å and average height (vertical separation between S atoms) h = 3.116 Å [ 50 ], while that calculated with the local density approximation (LDA) a = 3.144 Å, h = 3.111 Å, with the classical Perdew–Burke–Ernzerhof (PBE) generalised gradient approximation (GGA) a = 3.220 Å, h = 3.121 Å and with the modified Perdew–Burke–Ernzerhof GGA for solids (PBEsol) a = 3.165 Å, h = 3.120 Å, a similar trend can also be observed in other papers [ 12 , 51 ]. Once again, it was confirmed that the PBEsol is the overall best performing XC functional for identifying the structural and mechanical properties [ 4 , 52 , 53 ] and thus all subsequent calculations will use PBEsol XC functional.…”

“…The major disadvantages of graphene are the lack of a band gap in the electronic spectrum, its susceptibility to oxidative environments and that it has some toxic properties. That is why scientists and engineers, beyond ordinary human curiosity, have begun to look for materials free of these deficiencies [ 3 , 4 ].…”

New Zirconium Diboride Polymorphs—First-Principles Calculations

“…To enhance the confidence of the calculations as an exchange-correlation (XC) functional, three approximations were used: local density approximation (LDA) [32,33], classical Perdew-Burke-Ernzerhof (PBE) generalised gradient approximation (GGA) [34] and modified Perdew-Burke-Ernzerhof GGA for solids (PBEsol) [35]. There is a strong view that the PBEsol is the overall best performing XC functional for identifying the structure and elastic properties [36][37][38].…”