Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW
Abstract
Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H2Pc) adsorbed on monolayer MX2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used α-quartz (SiO2) substrate on the H2Pc:MoS2interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure–property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies.
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Center for Nanoscale Materials (CNM)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)
- OSTI Identifier:
- 1982365
- Grant/Contract Number:
- AC02-06CH11357; AC02-05CH11231; DMR-2044552
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 155; Journal Issue: 21; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Chemistry; Physics; Electronic structure; Quasiparticle; Bandgap renormalization; Interfaces; Transition metal chalcogenides; GW-approximation
Citation Formats
Adeniran, Olugbenga, and Liu, Zhen-Fei. Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW. United States: N. p., 2021.
Web. doi:10.1063/5.0072995.
Adeniran, Olugbenga, & Liu, Zhen-Fei. Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW. United States. https://doi.org/10.1063/5.0072995
Adeniran, Olugbenga, and Liu, Zhen-Fei. Mon .
"Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW". United States. https://doi.org/10.1063/5.0072995. https://www.osti.gov/servlets/purl/1982365.
@article{osti_1982365,
title = {Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW},
author = {Adeniran, Olugbenga and Liu, Zhen-Fei},
abstractNote = {Interfaces formed between monolayer transition metal dichalcogenides and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for studying mixed-dimensional molecule-semiconductor heterostructures in general. An accurate characterization of the frontier energy level alignment at these interfaces is key in the fundamental understanding of the charge transfer dynamics between the two photon absorbers. Here, we employ the first-principles substrate screening GW approach to quantitatively characterize the quasiparticle electronic structure of a series of interfaces: metal-free phthalocyanine (H2Pc) adsorbed on monolayer MX2 (M = Mo, W; X = S, Se) and zinc phthalocyanine (ZnPc) adsorbed on MoX2 (X = S, Se). Furthermore, we reveal the dielectric screening effect of the commonly used α-quartz (SiO2) substrate on the H2Pc:MoS2interface using the dielectric embedding GW approach. Our calculations furnish a systematic set of GW results for these interfaces, providing the structure–property relationship across a series of similar systems and benchmarks for future experimental and theoretical studies.},
doi = {10.1063/5.0072995},
journal = {Journal of Chemical Physics},
number = 21,
volume = 155,
place = {United States},
year = {Mon Dec 06 00:00:00 EST 2021},
month = {Mon Dec 06 00:00:00 EST 2021}
}
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