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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
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.
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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