Quan Li

TL;DR: In this article, the electronic, interfacial and optical properties of 2D SiC/MoS2 van der Waals heterostructures have been investigated by using density functional theory with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional.

TL;DR: The defect-induced Z-scheme vdW heterojunction is a key for excellent photocatalytic performance compared to perfect hBN/g-C3N4 as mentioned in this paper.

TL;DR: Using hybrid density functional theory, Wang et al. as mentioned in this paper uncovered as many as 7 advantageous factors in SiC/g-C3N4 layered photocatalysts: severe bending of g-C 3N4, formation of type-II heterojunctions, ideal bandgap widths around 2.0 eV, intimate interface contact and strong interfacial interactions, considerable built-in electric field, suitable band edge positions, and near zero Gibbs free-energy (ΔGH*)

TL;DR: Using the non-equilibrium Green's function formalism in combination with density functional theory, the spin-dependent electronic properties of molecular devices consisting of pristine and hydrogen-terminated zigzag gallium nitride nanoribbons are calculated.

TL;DR: In this article, the potential photocatalytic enhancement mechanism of single-walled carbon nanotubes (SWCNTs) modified g-C3N4-nanocomposites has been studied in detail.