Datasets for 'Efficient Z-Scheme Photocatalytic Hydrogen Production from Overall Water Splitting from MA2Z4/XSe2 (M=Zn, Cd, Hg; A=Al, Ga, In; Z=S, Se, Te; X=Ti, Zr, Hf) Heterostructures'

All DFT calculations were performed using the Vienna Ab initio Simulation Package (VASP, version 6.3.0), which is available at https://www.vasp.at/. The open-source Hefei-NAMD code, accessible at https://github.com/QijingZheng/Hefei-NAMD, was employed to simulate the nonadiabatic dynamics of excited electrons and holes. The projected band alignments between the heterostructures and their corresponding monolayers, as well as the calculations of solar-to-hydrogen (STH) efficiency and carrier mobility, were carried out using Fortran codes developed in-house. The geometric coordinate files and static calculations of 24 MA2Z4 monolayers are provided at Data/ monolayers/ opt/ and Data/ monolayers/ scf/, respectively. The DOS and band structure of 69 MA2Z4/XSe2 heterostructures are provided at Data / heterostructure/ band/. The Gibbs free energy of HER and OER (see Data/ heterostructures/ gibbs/) and energy band structure in the -4%-4% strain range (see Data/ heterostructures/ strain/) of the ZnGa2Se4/ZrSe2, ZnGa2Se4/HfSe2, CdGa2Se4/TiSe2, CdGa2Se4/ZrSe2, CdIn2Se2/TiSe2, and HgGa2Se4/ZrSe2 heterostructures (named ZZ, ZH, CGT, CZ, CIT and HZ for simplicity) are provided. The optical absorption in monolayers isolated from these 6 heterostructures are provided at Data/ heterostructures/ optical/.