پیوندهای مفید
آمار
| تعداد نشریات | 22 |
| تعداد شمارهها | 709 |
| تعداد مقالات | 10,214 |
| تعداد مشاهده مقاله | 71,681,368 |
| تعداد دریافت فایل اصل مقاله | 63,499,680 |
First-Principles Investigation of Erbium Doping and Intrinsic Defects on the Structural and Electronic Properties of Silicon Dioxide | ||
| Progress in Physics of Applied Materials | ||
| مقاله 8، دوره 5، شماره 2 - شماره پیاپی 9، بهمن 2025، صفحه 175-185 اصل مقاله (1.71 M) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2025.37283.1142 | ||
| نویسندگان | ||
| Adeyemi Joshua Owolabi* 1؛ Haruna Ali1؛ Mohammed Yusuf Onimisi1؛ Benedict Machu1؛ Alhassan Shuaibu2؛ Isaac Hyuk Daniel2؛ Mary Samuel3؛ Olalekan Joel Awujoola4 | ||
| 1Department of Physics, Nigerian Defence Academy, Kaduna, Nigeria | ||
| 2Department of Physics, Kaduna State University, Kaduna, Nigeria | ||
| 3Department of Mechanical Engineering Nigerian Defence Academy, Kaduna, Nigeria | ||
| 4Department of Computer Science, Nigerian Defence Academy, Kaduna | ||
| تاریخ دریافت: 11 فروردین 1404، تاریخ بازنگری: 12 تیر 1404، تاریخ پذیرش: 21 تیر 1404 | ||
| چکیده | ||
| Rare-earth-doped silica (SiO₂) nanostructures have great potential for optoelectronics but little is known about the atomic-scale processes controlling their electrical behaviour in the presence of intrinsic defects and erbium (Er) doping. In order to close this gap, this work uses the Density Functional Theory with Generalized Gradient Approximation (DFT-GGA), a first-principles density functional theory, to analyse the structural and electrical changes in Er-doped SiO₂ and its defective forms. Er was used to replace Si atoms in three doping concentration models of 2.08%, 4.17%, and 6.25%, for silicon vacancies (SiV) and oxygen vacancies (OV), which were added to evaluate defect-mediated effects. Lattice expansion proportionate to Er concentration was found by structural optimisation, which was driven by Er–O bonds of 2.1 – 2.3 Å and larger ionic radius 2.45 Å and 1.46 Å for Si. Thermodynamic stability was demonstrated by formation energies ranging from -0.675 to -0.724 eV/atom, where lower energy configurations were preferred by increased Er content. Er 4f, which derives the impurity states near the conduction band, is responsible for the transition to a direct band gap. The band structure calculations show moderate Er doping at 4.17%, which shows SiO₂’s indirect band gap of 5.32 eV to the doped indirect band gap of 5.98 eV and direct band gap of 5.01 and 5.08 eV. Due to dopant interactions changing of the host matrix, the gap unexpectedly extended to 5.89 eV at 6.25% Er concentration. Oxygen and silicon vacancies further modulated electronic properties, introducing deep donor levels and reducing the gap of OV to 3.89 eV and SiV to 4.21 eV formation energy albeit at significant energetic costs. Density of states analysis highlighted hybridization between Er 4f and 5d orbitals and host O 2p and Si 3p states, enabling tailored band engineering. This work establishes a theoretical framework linking Er doping and defects to tunable electronic properties in SiO₂, offering insights for designing high-efficiency optoelectronic materials. | ||
| کلیدواژهها | ||
| Erbium Doping؛ Silica Nanostructures؛ DFT-GGA؛ Band Gap؛ Intrinsic Defects؛ Optoelectronics | ||
| مراجع | ||
|
[1] Azhagiri, S., Jayakumar, S., Gunasekaran, S., & Srinivasan, S. (2014). Molecular structure, Mulliken charge, frontier molecular orbital and first hyperpolarizability analysis on 2-nitroaniline and 4-methoxy-2-nitroaniline using density functional theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 124, 199-202.
[2] Akazawa, H. (2022). Er3+-catalyzed interdiffusion of elements across the interface between Bi2O3 film and SiO2 substrate resulting in host-material-specific photoluminescence spectra of Er3+. Journal of Alloys and Compounds, 904, 164039.
[3] Beeler, B., Mahbuba, K., Wang, Y., & Jokisaari, A. (2021). Determination of thermal expansion, defect formation energy, and defect-induced strain of α-U via ab initio molecular dynamics. Frontiers in Materials, 8, 661387.
[4] Dorokhina, A., 2022. Luminescent Fluoride Nanomaterials Activated by Rare-Earth Ions.
[5] Fletcher, R., 2000. Practical methods of optimization. John Wiley & Sons.
[6] Giannozzi, P., 2020. Baseggio O. Bonfà P. Brunato D. Car R. Carnimeo I. Cavazzoni C. De Gironcoli S. Delugas P. Ferrari Ruffino F. et al. J. Chem. Phys, 152(154105), pp.10-1063.
[7] Fujiwara, T. and Hoshi, T., 1997. Optimized ultrasoft pseudopotentials. Journal of the Physical Society of Japan, 66(6), pp.1723-1729.
[8] Güler, E.M.R.E., Uğur, G.Ö.K.A.Y., Uğur, Ş.U.L.E. and Güler, M.E.L.E.K., 2020. A theoretical study for the band gap energies of the most common silica polymorphs. Chinese Journal of Physics, 65, pp.472-480.
[9] Henderson, G.S. and Stebbins, J.F., 2022. The short-range order (SRO) and structure. Reviews in Mineralogy and Geochemistry, 87(1), pp.1-53.
[10] Hohenberg, P. and Kohn, W.J.P.R., 1964. Density functional theory (DFT). Phys. Rev, 136(1964), p.B864.
[11] Hernández, E.V., Montufar, C.E.C., Ramírez, M.Á.C. and Hernández, F.M., 2024, February. Photoluminescence of Erbium-Doped ZnO Nanostructures. In Materials Science Forum (Vol. 1112, pp. 139-144). Trans Tech Publications Ltd.
[12] Jain, A., Ong, S.P., Hautier, G., Chen, W., Richards, W.D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G. and Persson, K.A., 2013. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL materials, 1(1).
[13] Jain, A., Ong, S.P., Hautier, G., Chen, W., Richards, W.D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G. and Persson, K.A., 2013. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL materials, 1(1).
[14] Larin, A.V. and Vercauteren, D.P., 1999. Approximation of Mulliken charges for the silicon atoms of all-siliceous zeolites. International Journal of Inorganic Materials, 1(3-4), pp.201-207.
[15] Peng, H. and Perdew, J.P., 2017. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. Physical Review B, 95(8), p.081105.
[16] Abdullah, A., Benchafia, E.M., Choi, D. and Abedrabbo, S., 2023. Synthesis and characterization of erbium-doped silica films obtained by an acid–base-catalyzed sol–gel process. Nanomaterials, 13(9), p.1508.
[17] Abedrabbo, S., Lahlouh, B., Fiory, A.T. and Ravindra, N.M., 2021. Optical polarizability of erbium-oxygen complexes in sol-gel-based silica films. Journal of Physics D: Applied Physics, 54(13), p.135101.
[18] Muy, S., Schlem, R., Shao‐Horn, Y. and Zeier, W.G., 2021. Phonon–ion interactions: designing ion mobility based on lattice dynamics. Advanced Energy Materials, 11(15), p.2002787.
[19] Peng, H. and Perdew, J.P., 2017. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials. Physical Review B, 95(8), p.081105.
[20] Tse, G., 2021. The electronic and optical properties of SiO2–Al–SiO2 with density functional theory. Modern physics letters B, 35(08), p.2150136.
[21] Wang, Q., Wen, J., Luo, Y., Peng, G.D., Pang, F., Chen, Z. and Wang, T., 2020. Enhancement of lifetime in Er-doped silica optical fiber by doping Yb ions via atomic layer deposition. Optical Materials Express, 10(2), pp.397-407.
[22] Wardani, D.A.P., Hariyanto, B., Kurniawati, N., Har, N.P., Darmawan, N. and Irzaman, I., 2023. Functional groups, band gap energy, and morphology properties of annealed silicon dioxide (SiO2). Egyptian Journal of Chemistry, 66(3), pp.529-535.
[23] Liu, G., Wang, F., Guan, X., Jia, B., Han, L., Yan, B., Peng, G.D. and Lu, P., 2020. Geometric and optical properties of Bi/Er co-doped silica optical fiber. Optical Materials, 107, p.110030.
[24] Yang, Y., Takahashi, M., Abe, H. and Kawazoe, Y., 2008. Structural, electronic and optical properties of the Al2O3 doped SiO2: first principles calculations. Materials transactions, 49(11), pp.2474-2479.
| ||
|
آمار تعداد مشاهده مقاله: 297 تعداد دریافت فایل اصل مقاله: 315 |
||