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Issue 11, 2021
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Raman and optical characteristics of van der Waals heterostructures of single layers of GaP and GaSe: a first-principles study

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Abstract

One of the effective methods to modulate or improve the fundamental properties of 2D van der Waals materials is building their heterostructures. In this study, we employ first-principles calculations based on density functional theory to predict the ground state properties of vertically aligned single layer crystals of GaP and GaSe. First, it is shown that, depending on the intimate contact atoms in GaP, the crystal formation of heterostructures displaying characteristics of type-I and type-II heterojunctions is possible. Here, the quasiparticle bandgaps for the spatially direct and indirect electronic transitions are calculated to be 2.70 and 1.78 eV, respectively. Vibrational analysis not only reveals the dynamic stability of the heterostructures but also allows the calculation of the Raman activity spectrum of each structure, providing a fingerprint of the stacking type. In addition, by solving the BSE equation on top of G0W0 approximation, the optical gaps, reflectance and transmittance spectra of the heterostructures are determined. The calculated absorption spectra demonstrate that the spectral position and characteristics of the optical transitions are altered depending on the heterojunction type. Furthermore, it is found that the interband and intraband transitions in the GaP/GaSe heterostructures can also be monitored via their reflectance and transmittance spectra.

Graphical abstract: Raman and optical characteristics of van der Waals heterostructures of single layers of GaP and GaSe: a first-principles study

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Supplementary files

Article information


Submitted
11 Feb 2021
Accepted
30 Mar 2021
First published
31 Mar 2021

Inorg. Chem. Front., 2021,8, 2771-2781
Article type
Research Article

Raman and optical characteristics of van der Waals heterostructures of single layers of GaP and GaSe: a first-principles study

Y. Sozen and H. Sahin, Inorg. Chem. Front., 2021, 8, 2771
DOI: 10.1039/D1QI00187F

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