E. V. Sukhanova, Z. I. Popov, D. G. Kvashnin, “Theoretical study of the electronic and optical properties of a heterostructure based on PTCDA organic semiconductor and MoSe<nobr>$_2$</nobr>”, Pis'ma v Zh. Èksper. Teoret. Fiz., 2020, Volume 111, Issue 11,Pages <nobr>743

This article is cited in 5 papers

CONDENSED MATTER

Theoretical study of the electronic and optical properties of a heterostructure based on PTCDA organic semiconductor and MoSe$_2$

E. V. Sukhanova^ab, Z. I. Popov^ac, D. G. Kvashnin^ad

^a Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334 Russia
^b 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

Abstract: The structural and physicochemical properties of the MoSe$_2$/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 MoSe$_2$ 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, MoSe$_2$/PTCDA heterostructures are promising for applications in electronics, optoelectronics, and materials for the utilization of solar energy.

Received: 09.04.2020
Revised: 21.04.2020
Accepted: 21.04.2020

DOI: 10.31857/S123456782011004X