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cond-mat.mtrl-sci2021★ 22 cited
Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles
Olugbenga Adeniran, Zhen-Fei Liu
Interfaces formed between monolayer transition metal dichalcogenides (TMDs) and (metallo)phthalocyanine molecules are promising in energy applications and provide a platform for st…
cond-mat.mtrl-sci2021★ 17 cited
Range-Separated Hybrid Functionals for Mixed-Dimensional Heterojunctions: Application to Phthalocyanines/MoS2
Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks +1
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS employing density functional theory (…