Graphene-like borocarbonitride (g-BC6N) has a direct-band gap of 1.833 eV, high carrier mobility comparable to that of black phosphorene and a pair of inequivalent valleys with opposite Berry curvatures in K and K′ points.
Two-dimensional binary MX2 (M = Ni, Pd and Pt; X = P and As) exhibiting a beautiful pentagonal ring network is discussed through first principles calculations.
Monolayer TlP5is predicted to be a direct gap semiconductor with a moderate band gap value of 2.02 eV and balanced high carrier mobilities for both electrons and holes.
A novel two-dimensional material, g-Mg3N2, exhibits an intrinsic direct band gap of 1.86 eV, outstanding stability (2000 K) and a high carrier mobility of up to 103cm2V−1s−1which is larger than that of MoS2and close to that of few-layer phosphorene.