Jump to main content
Jump to site search


Diabatic Hamiltonian construction in van der Waals heterostructure complexes

Author affiliations

Abstract

A diabatization method is developed for the approximated description of the photoinduced charge separation/transfer processes in van der Waals (vdW) heterostructure complexes, and is based on the wavefunction projection approach using a plane wave basis set in the framework of the single-particle picture. We built a diabatic Hamiltonian to describe the interlayer photoinduced hole-transfer process of two-dimensional vdW MoS2/WS2 heterostructure complexes. The diabatic Hamiltonian gives the energies of the localized band states, located in the MoS2 and WS2 layers, respectively, as well as the diabatic couplings between them. The wavefunction projection method provides a practical and reasonable approach to construct a diabatic model to describe the photoinduced charge transfer processes in the vdW heterostructure complexes.

Graphical abstract: Diabatic Hamiltonian construction in van der Waals heterostructure complexes

Back to tab navigation

Supplementary files

Publication details

The article was received on 27 Aug 2019, accepted on 10 Nov 2019 and first published on 13 Nov 2019


Article type: Paper
DOI: 10.1039/C9TA09434B
J. Mater. Chem. A, 2019, Advance Article

  •   Request permissions

    Diabatic Hamiltonian construction in van der Waals heterostructure complexes

    Y. Xie, H. Sun, Q. Zheng, J. Zhao, H. Ren and Z. Lan, J. Mater. Chem. A, 2019, Advance Article , DOI: 10.1039/C9TA09434B

Search articles by author

Spotlight

Advertisements