First principles studies of superhard BC6N phases with unexpected 1D metallicity
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.02.017
Abstract: Abstract Three novel sp2-sp3 hybridized BC6N phases with a sandwich structure, including a type of orthorhombic BC6N (o-BC6N) and two types of tetragonal BC6N (t-BC6N-1 and t-BC6N-2), are investigated through first principles calculations. The structural… read more here.
Keywords: bc6n phases; bc6n; metallicity; principles studies ... See more keywords
Valley-selective circular dichroism and high carrier mobility of graphene-like BC6N.
Sign Up to like & getrecommendations! Published in 2018 at "Nanoscale"
DOI: 10.1039/c8nr03080d
Abstract: The two-dimensional (2D) hybrid structures of boron nitride (BN) and graphene with properties superior to the individuals are long desired. In this work, we demonstrate theoretically that this goal can be reached in a new… read more here.
Keywords: high carrier; graphene like; bc6n; carrier mobility ... See more keywords
Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N: first principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Chemistry C"
DOI: 10.1039/d0tc00549e
Abstract: First principles calculations are performed to predict phonon-limited carrier mobility for a novel graphene-like semiconductor with BC6N stoichiometry. First, the electron–phonon interaction matrix element (EPIME) from the standard Wannier and polar Wannier interpolation schemes is… read more here.
Keywords: mobility; bc6n; carrier; carrier mobility ... See more keywords
Surperhard monoclinic BC 6 N allotropes: First-principles investigations
Sign Up to like & getrecommendations! Published in 2019 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ab3439
Abstract: Via structural searching methodology and first-principles calculations, we predicted two new BC6N allotropes of Cm-BC6N and Pm-BC6N. The lattice vibrations, elastic properties, ideal strength and theoretical hardness, electronic structure of the predicted BC6N are investigated… read more here.
Keywords: bc6n; first principles; surperhard monoclinic; allotropes first ... See more keywords