MoS2/Cd0.90Zn0.10Te0.93Se0.07 vdW INTERACTED HETEROSTRUCTURE FOR PHOTOVOLTAIC APPLICATIONS WITH ENHANCED ABSORPTION IN VISIBLE REGION

Abstract

In recent years two-dimensional materials such as hexagonal boron nitride (h-Bn), transition metal dichalcogenides (TMDCs), and graphene have arisen as a very unique class of materials which can be a better alternative of traditionally semiconductors like Ge, Si, and GaAs with unique properties such thickness-dependent tunable bandgap. Their electronic and optical properties are of great importance for a variety of applications in optoelectronics as light emitters, detectors, and photovoltaic and photo electrochemical energy conversion devices. This work focuses on the vdW interacted heterostructure of MoS2 and Cd0.90Zn0.10Te0.93Se0.07, the properties of monolayer MoS2 are investigated as well as the properties of Cd0.90Zn0.10Te0.93Se0.07 to provide an understanding of their significant difference. A detailed investigation of the electrical and optical properties of the heterostructure of the monolayer (Cd0.90Zn0.10Te0.93Se0.07) and monolayer MoS2 is done by first-principles calculations. For calculating the electronic as well as optical properties of MoS2/ Cd0.90Zn0.10Te0.93Se0.07 heterostructure, density functional theory (DFT) based simulations is performed on Atomistic Tool Kit (ATK). Hence the heterostructure of cadmium zinc telluride selenium (Cd0.90Zn0.10Te0.93Se0.07) and monolayer MoS2 with Van der Waals (VdW) interaction is suggested for tuning the optical absorption in the visible region. First-principles study on the structure-property relationships in monolayer MoS2 and vertically stacked membrane of Cd0.90Zn0.10Te0.93Se0.07 interacted with VdW forces of attraction enables the possibility to exfoliate and reassemble different 2D material which holds the properties of the individual material. The results show the absorption in MoS2/ Cd0.90Zn0.10Te0.93Se0.07 heterostructure shifted to entirely in the visible region, range of wavelength 400 nm 550 nm with having negligible absorption in UV and infrared region that is an indication that devices made from this material will be of high efficiency with less heating possibilities and it is also found monolayer MoS2 has absorption in ~300 nm ~360 nm of wavelength and for Cd0.90Zn0.10Te0.93Se0.07 absorption is high in the range of ~130 nm ~250 nm hence heterostructure resulted into direct bandgap structure that finds the number of application in optoelectronics.