Structural And Electronic Properties of PtSe2/GaP Heterostructure

In this study, by employing the first principle calculations we have theoretically investigated the struc-tural, electronic and optical properties of a two dimensional (2D) PtSe2/GaP heterostructure. The opti-mized PtSe2/GaP heterostructure has a hexagonal structure with a lattice constant of 3.83 A. The band structure of PtSe2/GaP heterostructure was obtained by applying the generalized gradient approximation (GGA) which shows the semiconducting nature. The investigation of optical properties suggests that the heterostructure PtSe2/GaP shows absorption in the visible and ultraviolet region of the electromagnetic spectrum. It can be seen that PtSe2/GaP heterostructure can be utilized in nanoelectronics and optoelec-tronic devices and its applications.Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the Recent Advancements in Materials Science and Nanotechnology.

Automated summary

In this study, the researchers investigated the structural, electronic, and optical properties of a two-dimensional PtSe2/GaP heterostructure using first principle calculations. The optimized heterostructure showed a hexagonal structure and exhibited semiconductor behavior with absorption in the visible and ultraviolet range. The findings suggest potential applications of PtSe2/GaP in nanoelectronics and optoelectronic devices.