Atomic structures and electronic properties of different interface types at Al/c-SiO2 interfaces

A promising type-II β-AsP/g-C6N6 van der Waals heterostructure photocatalyst for water splitting: a first-principles study

“…We used the plane-wave basis Vienna Ab initio Simulation Package (VASP) for all calculations and the projector augmented wave (PAW) method. 41,42 The Perdew-Burke-Ernzerhof (PBE) functional under the generalized gradient approximation (GGA) was used. 43,44 When optimizing the geometric structures, the ionic positions were changed, but the lattice cell shapes and volumes were constrained.…”