Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7561
Title: Janus single layers of In2SSe: A first-principles study
Authors: Kandemir, Ali
Şahin, Hasan
Keywords: Calculations
Janus single layers
Hexagonal geometry
Energy gap
Selenium compounds
Issue Date: Apr-2018
Publisher: American Physical Society
Source: Kandemir, A., and Şahin, H. (2018). Janus single layers of In2SSe: A first-principles study. Physical Review B, 97(15). doi:10.1103/PhysRevB.97.155410
Abstract: By performing first-principles calculations, we propose a stable direct band gap semiconductor Janus single-layer structure, In2SSe. The binary analogs of the Janus structure, InS and InSe single layers are reviewed to evince the structural and electronic relation with In2SSe. The structural optimization calculations reveal that a Janus In2SSe single layer has hexagonal geometry like the InS and InSe single layers, which are also its structural analogs. The Janus single layer is dynamically stable, as indicated by the phonon spectrum. The electronic band diagram of the Janus structure shows that an In2SSe single layer is a direct band gap semiconductor, in contrast to its analogs, InS and InSe single layers, which are indirect band gap semiconductors. Nevertheless, it is found that the strain effect on electronic properties of the InS and InSe single layers designates the electronic structure of the Janus single layer. A rough model for the construction of the electronic band diagram of the Janus structures is discussed, and it is indicated that the difference in work functions of chalcogenide sides in the Janus structure determines the construction of the electronic structure. It is found that the Janus structure is a robust direct gap semiconductor under tolerable strain; for that reason, the Janus In2SSe single layer is a candidate for optoelectronic nanodevice applications.
URI: https://doi.org/10.1103/PhysRevB.97.155410
https://hdl.handle.net/11147/7561
ISSN: 2469-9950
2469-9950
2469-9969
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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