Influence of high pressure on mechanical and electronic properties of C3060 allotropes—A first-principles investigation

Abstract

The influence of external uniaxial pressure, ranging from 0 GPa to 50 GPa, on (3,0)(6,0) carbon (C3060), is examined through first-principles calculation. The mechanical descriptors, including elastic constants, bulk modulus, shear modulus, and Young's modulus, are studied and reported. Moreover, these characteristics demonstrate the adaptable robustness of C3060 to mechanical stress under various pressure conditions. Also, the ductility and brittleness analysis is obtained based on Cauchy pressure, Poisson's ratio, and Pugh's criteria. The structural and dynamical stability of C3060 are ensured using cohesive formation energy, phonon band spectrum, and phonon density of states. Further, the thermodynamic properties of C3060 under high pressure are discussed with regard to Gibbs free energy and entropy. Also, the electronic properties of C3060 under pressure within the range of 0 GPa–50 GPa are explored based on the band structure and projected density of the state spectrum. In short, this work emphasizes how uniaxial pressure influences the mechanical characteristics and electronic attributes of C3060, providing information on the adaptability of the material's structural features with regard to mechanical attributes.