Modulating Electronic and Optical Properties of Monolayer MoS2 Using Nonbonded Phthalocyanine Molecules

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• 作者：Pabitra ChoudhuryLalitasri Ravavarapu ; Ryan Dekle ; Sanchari Chowdhury
• 刊名：Journal of Physical Chemistry C
• 出版年：2017
• 出版时间：February 9, 2017
• 年：2017
• 卷：121
• 期：5
• 页码：2959-2967
• 全文大小：572K
• ISSN：1932-7455

文摘

The electronic and optical properties of monolayer molybdenum disulfide (ML-MoS₂) can be manipulated by nonsubstitutional doping with macrocyclic organic metallic molecules like titanyl phthalocyanine (TiOPc) or copper phthalocyanine (CuPc). Our density functional theory based calculation reveals a strong noncovalent interaction between metal phthalocyanine (MPc) molecules and ML-MoS₂. The adsorption of these molecules results in impurity energy levels in the gap region of ML-MoS₂. There exists a considerable charge transfer between MPc molecules and ML-MoS₂, which turns ML-MoS₂ into a n-type semiconductor. Moreover, both experiment and theoretical results indicate that the adsorption of MPc molecules improves the light absorbance of ML-MoS₂ in the entire wavelength range from 400 to 800 nm. Presence of low concentration S vacancy (∼1.67%) in ML-MoS₂ has negligible effect on the optical properties and nature of electronic interaction between MPc molecule and ML-MoS₂. The implication of the results acquired here has been discussed in term of their applicability in important reactions like hydrogen evolution by water dissociation.