KaydedilenlerDerginizi ekleyin

Dergiler / Gazi University Journal of Science Part A: Engineering and Innovation / 2026 / Volume: 12 Issue: 2

On the Structural, Electric and Optic Properties of B1-xAlxN Alloys Using Ab Initio Calculation

Özlem Bayal(GAZİ ÜNİVERSİTESİ)0000-0003-0718-9734
Ali Gültekin(GAZİ ÜNİVERSİTESİ)0009-0004-2381-6368
Ahmet Bılgılı(GAZİ ÜNİVERSİTESİ)0000-0003-3420-4936
Mustafa Öztürk(GAZİ ÜNİVERSİTESİ)0000-0002-8508-5714
Sayfa
—
Yayın Tarihi
2025-06-30
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

This value corresponds with maximum Plasmon frequency.

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:In this study, electronic, optical, elastic, dynamical and structural properties of B1-xAlxN structure are investigated.
📊
Temel Bulgular & Veri:B1-xAlxN structure showed epitaxial semiconductor behaviour with well crystallitelized and brittle characteristics.
💡
Sonuç & Katkı:This value corresponds with maximum Plasmon frequency.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:B1-xAlxN · Castep Code · Structural Properties

Abstract

In this study, electronic, optical, elastic, dynamical and structural properties of B1-xAlxN structure are investigated. During this investigation, density functional theory (DFT) in CASTEP code, local density approximation (LDA) and generalized gradient approximation (GGA) are employed. B/G ratio, Bulk module (B), Scherar module (G), Poisson’s ratio (), Kelinman parameters (), Cauchy pressure (P) and compressibility are gained by using elastic constants for the mentioned structure. B1-xAlxN structure showed epitaxial semiconductor behaviour with well crystallitelized and brittle characteristics. It also showed cubic structure behaviour for 0.25 and 0.75 Al content and tetragonal structure for 0.50 Al content. With increasing Al ratio, band gap values showed decreasing behaviour as 4.06, 3.56 and 3.34 eV respectively. It is noticed that compressibility is affected by increasing Al contents. It is also found out that real part of refraction constant (RPRF) is in accordance with real part of Dielectric function (RPDF). Peak center of losing function is gained as 27.75 eV for %25 Al content. This value corresponds with maximum Plasmon frequency.

🔖

Bu Makaleye Atıf Yap

Bayal, Ö., Gültekin, A., Bılgılı, A., Öztürk, M. (2025). On the Structural, Electric and Optic Properties of B1-xAlxN Alloys Using Ab Initio Calculation. Gazi University Journal of Science Part A: Engineering and Innovation, Volume: 12 Issue: 2. https://doi.org/10.54287/gujsa.1646889

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (23)

  1. Born, M., & Huang, K. (1996). Dynamical theory of crystallite lattices. Oxford university press.
  2. Bouarissa, N., & Saib, S. (2013). Elastic modulus, optical phonon modes and polaron properties in Al1− xBxN alloys. Current Applied Physics, 13(3), 493-499. https://doi.org/10.1016/j.cap.2012.09.021
  3. Dulong, P. L., & Petit, A. T. (1819). Recherches sur quelques points importans de la theorie de la chaleur.
  4. Fox, M. (2010). Optical properties of solids (Vol. 3). Oxford university press.
  5. Frantsevich, I. N. (1982). Elastic constants and elastic moduli of metals and insulators. Reference book.
  6. Godlewski, M., Bergman, J. P., Holtz, P. O., Monemar, B., Bugajski, M., Regiński, K., & Kaniewska, M. (1995). Influence of Growth Conditions on Exciton Properties in Thin Quantum Wells of GaAs/AlGaAs. Acta Physica Polonica A, 88(4), 719-722. https://doi.org/10.12693/aphyspola.88.719
  7. Hosseini, S. M. (2008). Optical properties of cadmium telluride in zinc-blende and wurzite structure. Physica B: Condensed Matter, 403(10-11), 1907-1915. https://doi.org/10.1016/j.physb.2007.10.370
  8. Ilyasov, V. V., Zhdanova, T. P., & Nikiforov, I. Y. (2005). Electronic energy structure and x-ray spectra of wide-gap AlN and BN crystallites and B x Al 1− x N solid solutions. Physics of the Solid State, 47, 1618-1625. https://doi.org/10.1134/1.2045343
  9. Khenata, R., Bouhemadou, A., Sahnoun, M., Reshak, A. H., Baltache, H., & Rabah, M. (2006). Elastic, electronic and optical properties of ZnS, ZnSe and ZnTe under pressure. Computational Materials Science, 38(1), 29-38. https://doi.org/10.1016/j.commatsci.2006.01.013
  10. Kleinman, L. (1962). Deformation potentials in silicon. I. Uniaxial strain. Physical Review, 128(6), 2614. https://doi.org/10.1103/PhysRev.128.2614
  11. Larbi, M., Riane, R., Matar, S. F., Abdiche, A., Djermouni, M., Ameri, M., Merabet, N., & Oualdine, A. (2016). Abinitio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds. Zeitschrift für Naturforschung B, 71(2), 125-134. https://doi.org/10.1515/znb-2015-0149
  12. Matori, K. A., Zaid, M. H. M., Sidek, H. A. A., Halimah, M. K., Wahab, Z. A., & Sabri, M. G. M. (2010). Influence of ZnO on the ultrasonic velocity and elastic moduli of soda lime silicate glasses. International Journal of Physical Sciences, 5(14), 2212-2216. https://doi.org/10.5897/IJPS.9000313
  13. Ponomareva, A. V., Isaev, E. I., Vekilov, Y. K., & Abrikosov, I. A. (2012). Site preference and effect of alloying on elastic properties of ternary B 2 NiAl-based alloys. Physical Review B, 85(14), 144117. https://doi.org/10.1103/PhysRevB.85.144117
  14. Rai, D. P., Ghimire, M. P., & Thapa, R. K. (2014). A DFT study of BeX (X= S, Se, Te) semiconductor: modified Becke Johnson (mBJ) potential. Semiconductors, 48, 1411-1422. https://doi.org/10.1134/S1063782614110244
  15. Riane, R., Boussahla, Z., Matar, S. F., & Zaoui, A. (2008). Structural and electronic properties of zinc blende-type nitrides BxAl1–xN. Zeitschrift für Naturforschung B, 63(9), 1069-1076. https://doi.org/10.1515/znb-2008-0909
  16. Shen, Y., & Zhou, Z. (2008). Structural, electronic, and optical properties of ferroelectric KTa1/2Nb1/2O3 solid solutions. Journal of Applied Physics, 103(7). https://doi.org/10.1063/1.2902433
  17. Teles, L. K., Scolfaro, L. M. R., Leite, J. R., Furthmüller, J., & Bechstedt, F. (2002). Spinodal decomposition in BxGa1−xN and BxAl1−xN alloys. Applied Physics Letters, 80(7), 1177-1179. https://doi.org/10.1063/1.1450261
  18. Troullier, N., & Martins, J. L. (1991). Efficient pseudopotentials for plane-wave calculations. Physical Review B, 43(3), 1993. https://doi.org/10.1103/PhysRevB.43.1993
  19. Watanabe, S., Takano, T., Jinen, K., Yamamoto, J., & Kawanishi, H. (2003). Refractive indices of BxAl1− xN (x= 0–0.012) and ByGa1− yN (y= 0–0.023) epitaxial layers in ultraviolet region. physica status solidi (c), (7), 2691-2694. https://doi.org/10.1002/pssc.200303549
  20. Wooten, F. (1972). Optical properties of solids. Academic Press.
  21. Wu, Z. J., Zhao, E. J., Xiang, H. P., Hao, X. F., Liu, X. J., & Meng, J. (2007). Crystallite structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles. Physical Review B, 76(5), 054115. https://doi.org/10.1103/PhysRevB.76.054115
  22. Zhai, H., Li, X., & Du, J. (2012). First-principles calculations on elasticity and anisotropy of tetragonal tungsten dinitride under pressure. Materials Transactions, 53(7), 1247-1251. https://doi.org/10.2320/matertrans.M2011373
  23. Zheng, J. C., Wang, H. Q., Huan, C. H. A., & Wee, A. T. S. (2001). The structural and electronic properties of (AlN)x(C2)1− x and (AlN)x(BN)1− x alloys. Journal of Physics: Condensed Matter, 13(22), 5295. https://doi.org/10.1088/0953-8984/13/22/322