SrThO3 yarıiletken davranışının incelenmesi: yoğunluk fonksiyonel teorisi ile modelleme ve elektronik bant aralığı hesabı

Öz

Bu çalışmada, kübik SrThO3'ün (uzay grubu Pm3̅m, No. 221) temel durum yapısal ve elektronik bant yapısı, yoğunluk fonksiyonel teorisi (DFT) çerçevesinde ilk prensip hesaplamaları yoluyla kapsamlı bir şekilde Quantum Espresso yazılımı ve kodu kullanılarak ortam koşullarında incelenmiştir. SrThO3'ün yapısal ve elektronik özellikleri, Perdew Burke Ernzerhof (PBE) değişim-korelasyon fonksiyoneli içinde Genelleştirilmiş Gradyan Yaklaşımı (GGA) kullanılarak hesaplanmıştır. Yapısal parametreler, daha önce bildirilen teorik verilerle iyi bir uyum göstermektedir ve benimsenen metodolojinin güvenilirliğini doğrulamaktadır. Elektronik bant aralığı, doğrudan bant karakteristiği ile 1.986 eV olarak hesaplanmıştır. Bu makale, optoelektronik cihazlarda potansiyel kullanımını anlamak için SrThO3'ün yapısal modelinin ve elektronik davranışının araştırılmasına odaklanmıştır.

Anahtar Kelimeler

• SrThO3
• modelleme
• yapısal
• elektronik Yapı
• yoğunluk fonksiyonel teorisi

Elucidating The Semiconducting Nature of SrThO3 for Electronic Structure Engineering Using Density Functional Theory Method

Öz

In this study, the ground-state structural and electronic band structure of cubic SrThO3 (space group Pm3̅m, No. 221) were comprehensively investigated through first-principles calculations within the framework of density functional theory (DFT) at ambient conditions, as implemented in the Quantum Espresso software and code. The structural and electronic characteristics of pristine SrThO3 were calculated using the Generalized Gradient Approximation (GGA) within the Perdew Burke Ernzerhof (PBE) exchange–correlation functional. The structural parameters show good agreement with previously reported theoretical data, validating the reliability of the adopted methodology. The electronic band gap was calculated as 1.986 eV with direct band characterization. This paper focused on the investigation of the structural model and electronic behavior of pristine SrThO3 for understanding potential use in optoelectronics devices.

Anahtar Kelimeler

• SrThO3
• modelling
• structural
• electronic structure
• density functional theory

Kaynakça

1. [1] Jamila, N., Farah, I.J., Modak, J.K., Hasan, W., Rahman, Md.A., Hossain, Md.M. et al., DFT based computational investigations of the physical properties of perovskites-structure SrXO3 (X=Si, Tb, Th) for optoelectronic and thermomechanical applications, Materials Today Communications, 38, 107650, 2024.
2. [2] Shein, I.R., Shein, K.I., Ivanovskii, A.L., Elastic and electronic properties and stability of SrThO3, SrZrO3, and ThO2 from first principles, Journal of Nuclear Materials, 361, 69–77, 2007.
3. [3] Ali, M., Mishra, R., Bharadwaj, S.R., Kerkar, A.S., Dharwadkar, S.D., Das, D., Thermodynamic stability of solid SrThO3, Journal of Nuclear Materials, 299(2), 165–170, 2001.
4. [4] Prasad, R., Dash, S., Parida, S.C., Singh, Z., Venugopal, V., Thermodynamic studies on SrThO3(s), Journal of Nuclear Materials, 312(1), 1–9, 2003.
5. [5] Dash, S., Singh, Z., Parida, S.C, Venugopal, V., Thermodynamic studies on Rb2ThO3(s), Journal of Alloys and Compounds, 398(1–2), 219–227, 2005.
6. [6] Jellil, Z., Ez-Zahraouy, H., Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic Ca-based perovskite CsCaCl3: insights from density functional theory, Computational Condensed Matter, 38, e00879, 2024.
7. [7] Roknuzzaman, Md., Ostrikov, K., Wang, H., Du, A., Tesfamichael T. Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations, Scientific Reports, 7, 14025, 2017.
8. [8] Hayatullah, Murtaza, G., Muhammad, S., Naeem, S., Khalid, M.N., Manzar, A., Physical Properties of CsSnM3 (M=Cl, Br, I): a first principle study, Acta Physica Polonica A, 124, 102–107, 2013.

9. [9] Kholil, Md.I., Bhuiyan, T.H., Effects of Cr-and Mn-alloying on the band gap tuning, and optical and electronic properties of lead-free CsSnBr3 perovskites for optoelectronic applications, RSC Advances, 10, 43660–43669, 2020.
10. [10] Giannozzi, P. et al., Quantum Espresso: a modular and open-source software project for quantum simulations of materials, Journal of Physics: Condensed Matter, 21(39), 395502, 2009.
11. [11] Perdew, J. P., Density functional theory and the band gap problem, International Journal of Quantum Chemistry, 28, 497–523, 1985.
12. [12] Tezuka, K., Itoh, M., Haga, M., Hinatsu, Y., Crystal and magnetic structures of SrTbO3 and BaTbO3 by powder neutron diffraction, Materials Science Forum, 315–317, 578–585, 1999.
13. [13] Mehta, R.J., Pyridine nucleotide-linked oxidation of methanol in methanolassimilating yeasts, Journal of Bacteriology, 124(3), 1165–1167, 1975.
14. [14] Cherif, Y.B., Rouaighia, M., Zaoui, A., Boukortt, A., Optoelectronic, elastic and thermal properties of cubic perovskite-type SrThO3, Acta Physica Polonica A, 131(3), 406–414, 2017.
15. [15] Moreira, R.L., Dias, A., Comment on prediction of lattice constants in cubic perovskites, Journal of Physics and Chemistry of Solids, 68(8), 1617–1622, 2007.
16. [16] Blanco, M.A., Francisco, R., Luana,V., Gibbs: istothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic debye model, Computer Physics Communications, 158(1), 57–72, 2004.
17. [17] Huang, Li, Chen, R., Lu, H., Reexaming the ground state and magnetic properties of curium dioxide, Physical Review B, 102, 085127, 2020.
18. [18] Ghebouli, M.A., Chihi, T., Dahmane, F., Ghebouli, B., Fatmi, M., Seddik, T., Abdiche, A., Khenata, R., Structural, elastic and optoelectronic properties of Sr-based perovskite-type oxides SrXO₃ (M = Th, Zr) via first-principles calculations, Chinese Journal of Physics, 54(4), 625–638, 2016.