Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

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Publisher: search.filters.publisher.American Physical SocietySubject: search.filters.subject.Calculations

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  • Article
    Citation - WoS: 171
    Citation - Scopus: 169
    Janus Single Layers of In2sse: a First-Principles Study
    (American Physical Society, 2018) Kandemir, Ali; Şahin, Hasan
    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.
  • Article
    Citation - WoS: 6
    Citation - Scopus: 6
    Cleavage Induced Rows of Missing Atoms on Znte (110) Surface
    (American Physical Society, 2013) Çelebi, Cem; Arı, Ozan; Senger, Ramazan Tuğrul
    Cleavage induced rows of linear vacancy structures on p-doped ZnTe (110) surface are studied at room temperature by using cross-sectional scanning tunneling microscopy (X-STM). The oscillating contrast superimposed on the Te-driven occupied states neighboring to the vacancy cores are characterized at the atomic scale in order to determine the type of the missing component on the ZnTe surface matrix. We identify three major intensity distributions associated with different vacancy states. The X-STM images of three possible configurations comprising Zn only, Te only, and ZnTe binary vacancy structures on the ZnTe surface are modeled by using ab initio density functional theory calculations. The comparison of the X-STM measurements of each individual vacancy state to the corresponding theoretical simulation showed that unlike the Te vacancy, which leads to a local depression, the absence of Zn only or ZnTe binary gives rise to hillock features on the neighboring Te states of the ZnTe (110) cleaved surface. The theoretical STM images calculated for an undoped ZnTe crystal imply that possible doping-related effects on vacancy-induced features can be disregarded for interpreting the experimentally observed vacancy structures in our samples.