Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Permanent URI for this collectionhttps://hdl.handle.net/11147/7148
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Article Citation - WoS: 17Citation - Scopus: 18Origin of Anomalous Band-Gap Bowing in Two-Dimensional Tin-Lead Mixed Perovskite Alloys(American Physical Society, 2021) Gao, Qiang; Şahin, Hasan; Kang, Jun; Wei, Su-Huai; 04.04. Department of Photonics; 04. Faculty of Science; 01. Izmir Institute of TechnologyThe origin of the pronounced and composition-dependent band-gap bowing in Sn/Pb mixed perovskite alloys has been under debate for a long time. Previous studies reported conflicting results on whether the chemical or structural effect is the dominant mechanism. In this paper, the band-gap bowing effect and its possible origins in recently synthesized two-dimensional (2D) Cs2PbxSn1-xI2Cl2 alloys are investigated from first-principles calculations. In agreement with experiments, a large and composition-dependent bowing coefficient is observed. By analyzing the contribution from volume deformation, charge exchange, structural relaxation, and short-range order, it is found that the dominant mechanism causing the anomalous gap bowing is the structural relaxation-induced wave-function localization, forming isovalent-defect-like states, despite the negligible octahedral distortion and small lattice mismatch between the two end compounds. This is understood by the s-p repulsion-induced strong antibonding character of the valence-band maximum which leads to a large deformation potential, thus even a small atomic displacement can result in a large shift of the energy level. These results thus highlight the critical role of strong deformation potential and structural relaxation effect in unusual band evolution of 2D Sn/Pb perovskite alloys, and can be helpful to the modulation of their band gap for optoelectronic applications.Article Citation - WoS: 67Citation - Scopus: 66Tis3 Nanoribbons: Width-Independent Band Gap and Strain-Tunable Electronic Properties(American Physical Society, 2015) Kang, Jun; Şahin, Hasan; Senger, Ramazan Tuğrul; Şahin, Hasan; Peeters, François M.; 04.04. Department of Photonics; 04.05. Department of Pyhsics; 04. Faculty of Science; 01. Izmir Institute of TechnologyThe electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 103cm2V-1s-1. The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.