High throughput theoretical prediction of the low friction at the interfaces of homo- and heterojunction composed of C3N

Tuning conducting phases in C3N/C2N heterostructures: applications in thermoelectrics

“…The band gap of C 2 N is reported to be 1.96 eV, 24 and C 3 N has a band gap of 2.7 eV; 23 both of them, and their derivatives, have been investigated in the literature. 25–38…”

“…The band gap of C 2 N is reported to be 1.96 eV, 24 and C 3 N has a band gap of 2.7 eV; 23 both of them, and their derivatives, have been investigated in the literature. [25][26][27][28][29][30][31][32][33][34][35][36][37][38] The zigzag edge geometry of hydrogen passivated C 3 N/C 2 N nanoribbons is considered, and the relative composition of C 2 N and C 3 N components is conserved, meaning all structures have an equal number of C 2 N and C 3 N motifs. The dynamical stability of the nanoribbons is verified using classical molecular dynamics (MD) and the phonon dispersion relation, confirming that all structures are stable in the free-standing form.…”