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GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water

Authors
Kim, Se-JunLebegue, SebastienRinge, StefanKim, Hyungjun
Issue Date
18-8월-2022
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.13, no.32, pp.7574 - 7582
Indexed
SCIE
SCOPUS
Journal Title
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume
13
Number
32
Start Page
7574
End Page
7582
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/145835
DOI
10.1021/acs.jpclett.2c01808
ISSN
1948-7185
Abstract
Computational simulations have become of major interest to screen potential photocatalysts for optimal band edge positions which straddle the redox potentials. Unfortunately, these methods suffer from a difficulty in resolving the dynamic solvent response on the band edge positions. We have developed a computational method based on the GW approximation coupled with an implicit solvation model that solves a generalized Poisson equation (GPE), that is, GW-GPE. Using GW-GPE, we have investigated the band edge locations of (quasi) 2D materials immersed in water and found a good agreement with experimental data. We identify two contributions of the solvent effect, termed a "polarization-field effect" and an "environmental screening effect", which are found to be highly sensitive to the atomic and charge distribution of the 2D materials. We believe that the GW-GPE scheme can pave the way to predict band edge positions in solvents, enabling design of 2D material-based photocatalysts and energy systems.
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