First-principles calculations to investigate structural, mechanical and electronic properties of carbon (tP8) allotrope under high-pressure
P. Arjun, V. Nagarajan, R. Chandiramouli
Abstract
The structural stability, electronic and mechanical attributes of the tetragonal carbon (tP8) allotrope at high-pressure are examined in the proposed research. The crystal structure of tP8 carbon is different and possesses unusual properties owing to electron localisation. Moreover, tP8 carbon allotrope exhibits remarkable mechanical stability and resilience, making it a strong contender for various applications owing to its plastic deformation and resistance to fracture. Furthermore, the results of the current work show that the band gap of tP8 carbon increases under high pressures, making it a useful material for nanoelectronic device applications. The present report on high-pressure studies of tP8 carbon will pave the way for novel applications in semiconductor technology and high-pressure material applications.