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https://hdl.handle.net/11147/11203
Title: | First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 | Authors: | Yayak, Yankı Öncü Sözen, Yiğit Tan, Fırat Güngen, Deniz Gao, Q. Kang, J. Yağmurcukardeş, Mehmet Şahin, Hasan |
Keywords: | 2D materials DFT-based calculations Semiconductors |
Issue Date: | 2022 | Publisher: | Elsevier | Abstract: | By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. © 2021 Elsevier B.V. | URI: | http://doi.org/10.1016/j.apsusc.2021.151361 https://hdl.handle.net/11147/11203 |
ISSN: | 0169-4332 |
Appears in Collections: | Chemistry / Kimya Photonics / Fotonik Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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1-s2.0-S0169433221024132-main.pdf Until 2024-01-01 | 2.53 MB | Adobe PDF | View/Open Request a copy |
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