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:MoS2 interface 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.
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7 December 2021
Research Article|
December 06 2021
Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW
Special Collection:
2021 JCP Emerging Investigators Special Collection
Olugbenga Adeniran
;
Olugbenga Adeniran
Department of Chemistry, Wayne State University
, Detroit, Michigan 48202, USA
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Zhen-Fei Liu
Zhen-Fei Liu
a)
Department of Chemistry, Wayne State University
, Detroit, Michigan 48202, USA
a)Author to whom correspondence should be addressed: [email protected]
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a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the 2021 JCP Emerging Investigators Special Collection.
J. Chem. Phys. 155, 214702 (2021)
Article history
Received:
September 26 2021
Accepted:
November 07 2021
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Citation
Olugbenga Adeniran, Zhen-Fei Liu; Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW. J. Chem. Phys. 7 December 2021; 155 (21): 214702. https://doi.org/10.1063/5.0072995
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