Perovskite-structure TlBO3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme.
| Title: | Perovskite-structure TlBO3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme. |
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| Authors: | Hasan W; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Hossain AM; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Rasheduzzaman M; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Rahman MA; Department of Physics, Pabna University of Science and Technology Pabna 6600 Bangladesh.; Hossain MM; Department of Physics, Chittagong University of Engineering and Technology (CUET) Chattogram 4349 Bangladesh mukter_phy@cuet.ac.bd.; Mohammad KR; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Chowdhury R; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Hossain KM; Department of Materials Science and Engineering, University of Rajshahi Rajshahi 6205 Bangladesh.; Hossen MM; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.; Hasan MZ; Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com. |
| Source: | RSC advances [RSC Adv] 2022 Sep 27; Vol. 12 (42), pp. 27492-27507. Date of Electronic Publication: 2022 Sep 27 (Print Publication: 2022). |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101581657 Publication Model: eCollection Cited Medium: Internet ISSN: 2046-2069 (Electronic) Linking ISSN: 20462069 NLM ISO Abbreviation: RSC Adv Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Cambridge [England] : Royal Society of Chemistry, [2011]- |
| Abstract: | First-principles-based DFT calculations have been carried out to analyze the structural, mechanical, elastic anisotropic, Vickers hardness, electronic, optical, and thermodynamic properties of TlBO3 (B = Cr, Mn) for the first time. We determined the lattice parameters, which are in good agreement with the previous results. The Born criteria was ensured by the elastic constants, which also confirms the ductility of the solid. The elastic constants were also used to evaluate and analyze some related physical properties. The values of Vickers hardness were calculated to determine the hardness and relative application of both TlCrO3 and TlMnO3. Though the metallic characteristics were evaluated via the investigation of the electronic band structure and density of states, both TlCrO3 and TlMnO3 reveal semiconducting behavior under spin-orbit polarization with up-spin and down-spin configurations. Significant constants such as absorption, conductivity, reflectivity, dielectric, loss function, and refractive index were also considered and determined without spin and with spin. As a result, various possible electronic, optical, and optoelectronic applications were predicted. TlBO3 (B = Cr, Mn) was also found to be reliable for thermal barrier coating (TBC) as indicated by the evaluated values of thermal conductivity and Debye temperature.; (This journal is © The Royal Society of Chemistry.) |
| Competing Interests: | The authors declare no conflict of interests. |
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| Entry Date(s): | Date Created: 20221024 Latest Revision: 20221025 |
| Update Code: | 20260130 |
| PubMed Central ID: | PMC9513758 |
| DOI: | 10.1039/d2ra04273h |
| PMID: | 36276026 |
| Database: | MEDLINE |
Journal Article