Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles GW

Year: 2021

Type: article

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: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.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0072995

Authors: Olugbenga Adeniran, Zhen-Fei Liu

Institution: Wayne State University

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, U.S. Department of Energy, Wayne State University, National Energy Research Scientific Computing Center, Office of Science, Division of Materials Research, Basic Energy Sciences, Argonne National Laboratory

OpenAlex ID: W3212416748