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Calculations of Ba(1-x)SrxTio3 structure and band gap properties by using density functional theory

Yıl 2024, Sayı: 056, 134 - 144, 31.03.2024

Sinem Aksan

https://doi.org/10.59313/jsr-a.1388555

Öz

TThe aim of this study is to simulate features using molecular modeling methods. The point is to show that it will accelerate research in material development studies by directing us, researchers, in terms of gaining time, material and workforce. In this study, the structural and electronic properties of undoped BaTiO3 and Sr-doped BaTiO3 were calculated by molecular modeling. In the study, energy calculations were made with the PBE and GGA (Generalized Gradient Approximation approach) developed by Perdew, Burke and Ernzerhof (PBE) using the density functional theory (DFT) calculation method, the CASTEP module of the Materials Studio program. First, the structural and electronic properties of the BaTiO3 crystal phase were calculated. Then, the lattice constants, band gap values and electron state densities of the Sr doped structure to BaTiO3 structure were calculated. The values in the literature were compared with the calculations made using the( DFT) density functional theory and it was determined that the calculations were in agreement with the values in the literature. It has been revealed that it will accelerate research in material development studies by giving direction to us researchers in terms of gaining from materials and workforce. As a result of geometric optimization of the non-stoichiometric Ba(1-x)SrXTiO3 structure and DFT calculations, it was determined that the electronic band gap shifted after %1 and %3Sr addition towards the conduction band and the band gap respectively decreased to 1,911 eV and 1.989eV.

Anahtar Kelimeler

BaTiO3 DFT Molecular Modeling

Destekleyen Kurum

Kütahya Dumlupınar Universitesi

Teşekkür

I would like to thank Kütahya Dumluınar University for the use of the Materials Studio program in this study.

Kaynakça

  • [1] M. Vijatović, J. Bobić, & B. Stojanović,, History and challenges of barium titanate: part I, Science of Sintering, 40(2), 155-165, doi:10.2298/SOS0802155V, 2008
  • [2] S. Dahbi, N. Tahiri, O. El Bounagui,H. & Ez-Zahraouy, Electronic, optical, and thermoelectric properties of perovskite BaTiO3 compound under the effect of compressive strain, Chem. Phys., doi:10.1016/j.chemphys.2021.111105, 2021
  • [3] F.D. Morrison, D.C. Sinclair, & A.R. West,, Doping mechanisms and electrical properties of La-doped BaTiO3 ceramics, Int. J. Inorg. Mater., 3(8),1205-1210, 2001
  • [4] F.,Yang,, First-principles investigation of metal-doped cubic BaTiO3, Mater. Res. Bull., 96(4), 372-378, doi.org/10.1016/j.materresbull.2017.03.023
  • [5] C. Soykan, Yeni manyetik şekil hafızalı alaşımların yoğunluk fonksiyonel teorisine dayalı ab-initio metodu ile tasarlanması: ni-fe-ga., Doktora Tezi, Pamukkale Üniversitesi Fen Bilimleri Enstitüsü, Denizli, 130s., 2014
  • [6] L. Hedin, New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem. Physical Review, 139, 796-823, doi.org/10.1103/PhysRev.139.A796, 1965
  • [7] C. Soykan, H.Gocmez, The physical properties of bismuth replacement in lead halogen perovskite solar cells: CH3NH3Pb1−xBixI3 compounds by ab-initio calculations, Results in Physics, 13,102278, doi.org/10.1016/j.rinp.2019.102278, 2019
  • [8] R. King-Smith, D. Vanderbilt, A first-principles pseudopotential investigation of ferroelectricity in barium titanate, Ferroelectrics, 136 (1) 85–94., 1992
  • [9] M.Rizwana,, H. Zebab, M.Shakila, S.S.A. Gillanic, & Z.Usmand, Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation, Optic - International Journal for Light and Electron Optics, 211,164611
  • [10] H.Shen, K.Xia, P.Wang, & R.Tan,, “The electronic, structural, ferroelectric and optical properties of strontium and zirconium co-doped BaTiO3”: First-principles calculations, Solid State Communications, 355, 114930, 2022
  • [11] A.Boubaia, A. Assali , S. Berrah , H. Bennacer, I. Zerifi ,& A. Boukortt,Band gap and emission wavelength tuning of Sr-doped BaTiO3 (BST) perovskites for high-efficiency visible-light emitters and solar cells, Materials Science in Semiconductor Processing, 130 ,105837, 2021
  • [12] M.Hasan, A.K.M.,& A.Hossain, Structural, electronic and optical properties of strontium and nickel co-doped BaTiO3: A DFT based study, Computational Condensed Matter, 28, 578, 2021
  • [13] A. Rehman , A. Muhammad Iqbal , A. I. Channa , S. U. Awan , & M. T. Khan, Structural, electronic and optical properties of BaTiO3-CoFe2O4 nanocomposites for optoelectronic devices, Materials Science and Engineering: B, 296, 116626, 2023
  • [14] C. Sidar, M.N. Tripathi, & P.K. Bajpai, Effect of Sr-doping on the band structure of BaTiO3 through density functional theoretical calculations, Computational Condensed Matter, 11, 27-32, 2017
  • [15] S. Aksan, Determination of Structural and Electronic Properties of Sr Doped BaTiO3 Using Density Functional Theory, XI. Ceramics Congress with International Participation, the proceedings summary book, 2022
  • [16] Aksan, S.,Hussaini, A.A., Erdal, M.O. et al. Investigation of photosensitive properties of novel TiO2:Cu2O mixed complex interlayered heterojunction: showcasing experimental and DFT calculations. Opt Quant Electron, 56, 578, doi.org/10.1007/s11082-023-06266-7, 2024

Yıl 2024, Sayı: 056, 134 - 144, 31.03.2024

Sinem Aksan

https://doi.org/10.59313/jsr-a.1388555

Öz

Kaynakça

  • [1] M. Vijatović, J. Bobić, & B. Stojanović,, History and challenges of barium titanate: part I, Science of Sintering, 40(2), 155-165, doi:10.2298/SOS0802155V, 2008
  • [2] S. Dahbi, N. Tahiri, O. El Bounagui,H. & Ez-Zahraouy, Electronic, optical, and thermoelectric properties of perovskite BaTiO3 compound under the effect of compressive strain, Chem. Phys., doi:10.1016/j.chemphys.2021.111105, 2021
  • [3] F.D. Morrison, D.C. Sinclair, & A.R. West,, Doping mechanisms and electrical properties of La-doped BaTiO3 ceramics, Int. J. Inorg. Mater., 3(8),1205-1210, 2001
  • [4] F.,Yang,, First-principles investigation of metal-doped cubic BaTiO3, Mater. Res. Bull., 96(4), 372-378, doi.org/10.1016/j.materresbull.2017.03.023
  • [5] C. Soykan, Yeni manyetik şekil hafızalı alaşımların yoğunluk fonksiyonel teorisine dayalı ab-initio metodu ile tasarlanması: ni-fe-ga., Doktora Tezi, Pamukkale Üniversitesi Fen Bilimleri Enstitüsü, Denizli, 130s., 2014
  • [6] L. Hedin, New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem. Physical Review, 139, 796-823, doi.org/10.1103/PhysRev.139.A796, 1965
  • [7] C. Soykan, H.Gocmez, The physical properties of bismuth replacement in lead halogen perovskite solar cells: CH3NH3Pb1−xBixI3 compounds by ab-initio calculations, Results in Physics, 13,102278, doi.org/10.1016/j.rinp.2019.102278, 2019
  • [8] R. King-Smith, D. Vanderbilt, A first-principles pseudopotential investigation of ferroelectricity in barium titanate, Ferroelectrics, 136 (1) 85–94., 1992
  • [9] M.Rizwana,, H. Zebab, M.Shakila, S.S.A. Gillanic, & Z.Usmand, Electronic, structural and optical properties of BaTiO3 doped with lanthanum (La): Insight from DFT calculation, Optic - International Journal for Light and Electron Optics, 211,164611
  • [10] H.Shen, K.Xia, P.Wang, & R.Tan,, “The electronic, structural, ferroelectric and optical properties of strontium and zirconium co-doped BaTiO3”: First-principles calculations, Solid State Communications, 355, 114930, 2022
  • [11] A.Boubaia, A. Assali , S. Berrah , H. Bennacer, I. Zerifi ,& A. Boukortt,Band gap and emission wavelength tuning of Sr-doped BaTiO3 (BST) perovskites for high-efficiency visible-light emitters and solar cells, Materials Science in Semiconductor Processing, 130 ,105837, 2021
  • [12] M.Hasan, A.K.M.,& A.Hossain, Structural, electronic and optical properties of strontium and nickel co-doped BaTiO3: A DFT based study, Computational Condensed Matter, 28, 578, 2021
  • [13] A. Rehman , A. Muhammad Iqbal , A. I. Channa , S. U. Awan , & M. T. Khan, Structural, electronic and optical properties of BaTiO3-CoFe2O4 nanocomposites for optoelectronic devices, Materials Science and Engineering: B, 296, 116626, 2023
  • [14] C. Sidar, M.N. Tripathi, & P.K. Bajpai, Effect of Sr-doping on the band structure of BaTiO3 through density functional theoretical calculations, Computational Condensed Matter, 11, 27-32, 2017
  • [15] S. Aksan, Determination of Structural and Electronic Properties of Sr Doped BaTiO3 Using Density Functional Theory, XI. Ceramics Congress with International Participation, the proceedings summary book, 2022
  • [16] Aksan, S.,Hussaini, A.A., Erdal, M.O. et al. Investigation of photosensitive properties of novel TiO2:Cu2O mixed complex interlayered heterojunction: showcasing experimental and DFT calculations. Opt Quant Electron, 56, 578, doi.org/10.1007/s11082-023-06266-7, 2024
Toplam 16 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Hesaplamalı Malzeme Bilimleri
Bölüm Research Articles
Yazarlar

Sinem Aksan 0000-0001-5771-2111

Yayımlanma Tarihi 31 Mart 2024
Gönderilme Tarihi 9 Kasım 2023
Kabul Tarihi 27 Mart 2024
Yayımlandığı Sayı Yıl 2024 Sayı: 056

Kaynak Göster

IEEE S. Aksan, “Calculations of Ba(1-x)SrxTio3 structure and band gap properties by using density functional theory”, JSR-A, sy. 056, ss. 134–144, Mart 2024, doi: 10.59313/jsr-a.1388555.
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