Optical Response, Lithium Doping, and Charge Transfer in Sn-Based 312 MAX Phases.

Autor: Hadi MA; Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.; Department of Physics, Nazipur Government College, Patnitala, Patnitala, Naogaon 6540, Bangladesh., Kelaidis N; Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research 'Demokritos', Agia Paraskevi, Athens 15310, Greece.; Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, Athens GR-11635, Greece., Christopoulos SG; Department of Computer Science, School of Computing and Engineering, University of Huddersfield, Huddersfield HD4 6DJ, U.K.; Centre for Computational Science and Mathematical Modelling, Coventry University, Coventry CV1 2TU, U.K., Chroneos A; Department of Electrical and Computer Engineering, University of Thessaly, Volos 38221, Greece.; Department of Materials, Imperial College, London SW7 2AZ, U.K., Naqib SH; Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh., Islam AKMA; Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.; International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2023 Jul 06; Vol. 8 (28), pp. 25601-25609. Date of Electronic Publication: 2023 Jul 06 (Print Publication: 2023).
DOI: 10.1021/acsomega.3c03645
Abstrakt: The optical response, lithium doping, and charge transfer in three Sn-based existing M 3 SnC 2 MAX phases with electron localization function (ELF) were investigated using density functional theory (DFT). Optical calculations show a slight optical anisotropy in the spectra of different optical parameters in some energy ranges of the incident photons. The peak height is mostly slightly higher for the polarization ⟨001⟩. The highest peak shifts toward higher energy when the M-element Ti is replaced by Zr and then by Hf. Optical conductivity, refractive index, extinction coefficient, and dielectric functions reveal the metallic nature of Ti 3 SnC 2 , Zr 3 SnC 2 , and Hf 3 SnC 2 . The plasma frequencies of these materials are very similar for two different polarizations and are 12.97, 13.56, and 14.46 eV, respectively. The formation energies of Li-doped Zr 3 SnC 2 and Hf 3 SnC 2 are considerably lower than those of their Li-doped 211 MAX phase counterparts Zr 2 SnC and Hf 2 SnC. Consistently, the formation energy of Li-doped Ti 3 SnC 2 is lower than that of the corresponding 2D MXene Ti 3 C 2 , which is a promising photothermal material. The Bader charge is higher in magnitude than the Mulliken and Hirschfeld charges. The highest charge transfer occurs in Zr 3 SnC 2 and the lowest charge transfer occurs in Ti 3 SnC 2 . ELF reveals that the bonds between carbon and metal ions are strongly localized, whereas in the case of Sn and metal ions, there is less localization which is interpreted as a weak bond.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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