https://doi.org/10.1140/epjb/s10051-025-00970-x
Regular Article - Computational Methods
Ab initio investigation of vertical strain and electric field effects on electronic and optical properties of GeO2/MoSi2N4 van der Waals heterostructure
1
Laboratory of Physics of Condensed Matter and Nano-Materials for Renewable Energies, Ibn Zohr University, Agadir, Morocco
2
Laboratory of Materials, Electrical Systems, Energy and EnvirHonment, Ibn Zohr University, Agadir, Morocco
a
ahmed.abouelhassan@edu.uiz.ac.ma
Received:
1
February
2025
Accepted:
21
May
2025
Published online:
30
May
2025
By constructing two-dimensional van der Waals heterostructures, the physical properties of monolayer materials can be significantly enhanced. In this study, we have proposed a van der Waals heterostructure composed of MoSi2N4 and GeO2 monolayers. Using first principles based on density functional theory, we systematically investigated its electronic and optical properties under varying vertical pressure and external electric field (E). The results obtained showed that GeO2 and MoSi2N4 monolayers are direct semiconductors. The GeO2/MoSi2N4 vdW heterostructure exhibits a type II band alignment with a direct bandgap value of 1.962 eV. Under an external electric field (E), the bandgap varies linearly with the field, and a strong electric field induces a semiconductor-to-metal transition. We observed similar behavior when applying biaxial strain. The effect of the electric field on the bandgap of heterostructures is marginally stronger than that of the vertical strain. However, it should be noted that the type II band arrangement is well-preserved in the GeO2/MoSi2N4 vdW heterostructure in all the biaxial strain cases studied under different electric field values. The optical absorption of the heterostructure exhibits anisotropic behavior, and it is enhanced in the ultraviolet region. Our results can serve as a reference for future experimental studies of the GeO2/MoSi2N4 vdW heterostructure concerning potential applications in optoelectronic and spintronic devices.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
