Theoretical Study of the Electronic and Optical Properties of a Heterostructure Based on PTCDA Organic Semiconductor and
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D MATTER
Theoretical Study of the Electronic and Optical Properties of a Heterostructure Based on PTCDA Organic Semiconductor and MoSe2 E. V. Sukhanovaa, b, Z. I. Popova, c, and D. G. Kvashnina, d, * a Emanuel
b
Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334 Russia Moscow Institute of Physics and Technology (National Research University), Dolgoprudny, Moscow region, 141701 Russia c National University of Science and Technology MISiS, Moscow, 119049 Russia d School of Chemistry and Technology of Polymer Materials, Plekhanov Russian University of Economics, Moscow, 117997 Russia *e-mail: [email protected] Received April 9, 2020; revised April 21, 2020; accepted April 21, 2020
The structural and physicochemical properties of the MoSe2/PTCDA heterostructure, which consists of two-dimensional inorganic and molecular organic semiconductors, have been studied theoretically. Features of change in the electronic properties of the PTCDA monomolecular layer on the MoSe2 surface have been described by density functional theory. The quantitative analysis of charge transfer between the heterostructure components has explained the features of coupling between the layers. The study of the optical characteristics of the heterostructure has revealed the enhancement of the absorption spectrum in the infrared range. Consequently, MoSe2/PTCDA heterostructures are promising for applications in electronics, optoelectronics, and materials for the utilization of solar energy. DOI: 10.1134/S0021364020110090
The infrared range covers approximately half of the solar radiation spectrum. Most of the materials that can absorb light in a wide spectral range require complex technological approaches (titanium nitride) or are expensive (gold). Many researchers focus their attention on search for simple and inexpensive methods for fabricating solar cells. The modification of known semiconductor structures by means of organic molecules for the broadening of the absorption spectrum can be considered as an alternative to existing methods. Two-dimensional materials are currently of special interest because of unique physical, chemical, and optical properties, which are due to the quantum-confinement effect and cannot be revealed in bulk crystals. The absence of dangled bonds in two-dimensional materials makes it possible to form van der Waals heterostructures by means of the combination of layers with different compositions. The resulting structures not only hold the properties of all components but also can exhibit new physical effects. It is also noteworthy that monolayers of transition metal dichalcogenides are studied for potential application as foundations for diverse vertical and planar heterostructures having unique physicochemical properties [1, 2]. Transition metal dichalcogenides constitute a new class of inorganic materials with very high binding
energies of excitons (0.1–0.5 eV) and mechanical compatibility with organic optoelectronics. The existence of an electron–hole liquid in transition metal dich
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