Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study.

ABSTRACT: In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C₆N₆ and C₆N₈. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C₆N₆ monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C₆N₈ monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C₆N₆ may exhibit small band gaps in the range of 10-30 meV. In addition, a

SUBMITTER: Bafekry A 

PROVIDER: S-EPMC9055606 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature