Güneş pilleri için ZnO'nun yapısal ve elektronik özelliklerinin incelenmesi: ab-initio çalışması

Cihan Kürkçü, Ziya Merdan

Öz


ZnO bileşiğinin kristal yapısı yoğunluk fonksiyonel teorisi (DFT) ile genelleştirilmiş gradyant yaklaşımı (GGA) kullanılarak yüksek hidrostatik basınç altında 100 GPa’ya kadar çalışıldı. Çevre koşullarında ZnO, uzay grubu P63mc olan wurtzite (B4) tipi yapıda kristalleşir. Bu yapı üzerine artan basınç uygulandığında, ZnO’nun B4 yapısı uzay grubu  Fm-3m olan NaCl (B1) tipi yapıya dönüşmüştür. Bu çalışmada elde edilen faz geçişinin deneysel sonuçlarla uyumunu araştırmak için toplam enerji ve entalpi hesaplamaları yapıldı. Bu hesaplamalar sonucu faz değişiminin 9 GPa civarında gerçekleştiği sonucuna varıldı. Bu sonucun literatür ile uyum içinde olduğu görüldü. Ayrıca ZnO’nun elektronik özellikleri de incelendi. B4 ve B1 yapıları için band aralıkları sırası ile 0.7 eV ve 1.95 eV olarak elde edildi.


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Referanslar


. Amrani, B., Chiboub, I., Hiadsi, S., Benmessabih, T. ve Hamdadou, N., Structural and electronic properties of ZnO under high pressures, Solid State Communications, 137, 7, 395-399, (2006).

. Cui, S., Feng, W., Hu, H., Feng, Z. ve Wang, Y., Structural and electronic properties of ZnO under high pressure, Journal of Alloys and Compounds, 476, 1, 306-310, (2009).

. Desgreniers, S., High-density phases of ZnO: Structural and compressive parameters, Physical Review B, 58, 21, 14102, (1998).

. Dong, X., Liu, F., Xie, Y., Shi, W., Ye, X. ve Jiang, J., Pressure-induced structural transition of ZnO nanocrystals studied with molecular dynamics, Computational Materials Science, 65, 450-455, (2012).

. Kuang, F. G., Kuang, X. Y., Kang, S. Y., Zhong, M. M. ve Mao, A. J., A first principle study of pressure-induced effects on phase transitions, band structures and elasticity of zinc oxide, Materials Science in Semiconductor Processing, 23, 63-71, (2014).

. Maouche, D., Saoud, F.S. ve Louail, L., Dependence of structural properties of ZnO on high pressure, Materials Chemistry and Physics, 106, 1, 11-15, (2007).

. Pu, C., Tang, X. ve Zhang, Q., First principles study on the structural and optical properties of the high-pressure ZnO phases, Solid State Communications, 151, 21, 1533-1536, (2011).

. Recio, J., Blanco, M., Luana, V., Pandey, R., Gerward, L. ve Olsen, J.S., Compressibility of the high-pressure rocksalt phase of ZnO, Physical Review B, 58, 14, 8949, (1998).

. Saeed, Y., Shaukat, A., Ikram, N. ve Tanveer, M., Structural and electronic properties of rock salt phase of ZnO under compression, Journal of Physics and Chemistry of Solids, 69, 7, 1676-1683, (2008).

. Saoud, F.S., Plenet, J.C. ve Henini, M., Band gap and partial density of states for ZnO: Under high pressure, Journal of Alloys and Compounds, 619, 812-819, (2015).

. Schleife, A., Fuchs, F., Furthmüller, J. ve Bechstedt, F., First-principles study of ground-and excited-state properties of MgO, ZnO, and CdO polymorphs, Physical Review B, 73, 24, 245212, (2006).

. Usuda, M., Hamada, N., Kotani, T. ve van Schilfgaarde, M., All-electron GW calculation based on the LAPW method: Application to wurtzite ZnO, Physical Review B, 66, 12, 125101, (2002).

. Xin-Yu, Z., Zhou-Wen, C., Yan-Peng, Q., Yan, F., Liang, Z., Li, Q., Ming-Zhen, M., Ri-Ping, L. ve Wen-Kui, W., Ab initio comparative study of zincblende and wurtzite ZnO, Chinese Physics Letters, 24, 4, 1032, (2007).

. Stolt, L., Hedström, J., Kessler, J., Ruckh, M., Velthaus, K.O. ve Schock, H.W., ZnO/CdS/CuInSe2 thin‐film solar cells with improved performance, Applied Physics Letters, 62, 6, 597-599, (1993).

. Ikeda, T., Sato, K., Hayashi, Y., Wakayama, Y., Adachi, K. ve Nishimura, H., Surface microstructures of ZnO coated SnO2: F films, Solar energy materials and solar cells, 34, 1-4, 379-384, (1994).

. Karzel, H., et al., Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures, Physical Review B, 53, 17, 11425, (1996).

. Jaffe, J. ve Hess, A., Hartree-Fock study of phase changes in ZnO at high pressure, Physical Review B, 48, 11, 7903, (1993).

. Jaffe, J.E., Snyder, J.A., Lin, Z. ve Hess, A.C., LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO, Physical Review B, 62, 3, 1660, (2000).

. Bates, C.H., White, W.B. ve Roy, R., New high-pressure polymorph of zinc oxide, Science, 137, 3534, 993-993, (1962).

. Jamieson, J.C., The phase behavior of simple compounds, Physics of the Earth and Planetary Interiors, 3, 201-203, (1970).

. Yu, S., Spain, I. ve Skelton, E., High pressure phase transitions in tetrahedrally coordinated semiconducting compounds, Solid State Communications, 25, 1, 49-52, (1978).

. Decremps, F., Zhang, J., Li, B. ve Liebermann, R.C., Pressure-induced softening of shear modes in ZnO, Physical Review B, 63, 22, 224105, (2001).

. Decremps, F., Zhang, J. ve Liebermann, R., New phase boundary and high-pressure thermoelasticity of ZnO, EPL (Europhysics Letters), 51, 3, 268, (2000).

. Ahuja, R., Fast, L., Eriksson, O., Wills, J. ve Johansson, B., Elastic and high pressure properties of ZnO, Journal of applied physics, 83, 12, 8065-8067, (1998).

. Saib, S. ve Bouarissa, N., Structural parameters and transition pressures of ZnO: ab‐initio calculations, physica status solidi (b), 244, 3, 1063-1069, (2007).

. Ordejón, P., Artacho, E. ve Soler, J.M., Self-consistent order-N density-functional calculations for very large systems, Physical Review B, 53, 16, R10441, (1996).

. Perdew, J.P., Burke, K. ve Ernzerhof, M., Generalized gradient approximation made simple, Physical review letters, 77, 18, 3865, (1996).

. Troullier, N. ve Martins, J.L., Efficient pseudopotentials for plane-wave calculations, Physical review B, 43, 3, 1993, (1991).

. Monkhorst, H.J. ve Pack, J.D., Special points for Brillouin-zone integrations, Physical review B, 13, 12, 5188, (1976).

. Parrinello, M. ve Rahman, A., Crystal structure and pair potentials: A molecular-dynamics study, Physical Review Letters, 45, 14, 1196, (1980).

. Hundt, R., SchoÈn, J.C., Hannemann, A. ve Jansen, M., Determination of symmetries and idealized cell parameters for simulated structures, Journal of applied crystallography, 32, 3, 413-416, (1999).

. Hannemann, A., Hundt, R., Schön, J. ve Jansen, M., A new algorithm for space-group determination, Journal of applied crystallography, 31, 6, 922-928, (1998).

. Birch, F., Finite elastic strain of cubic crystals, Physical Review, 71, 11, 809, (1947).

. Murnaghan, F., The compressibility of media under extreme pressures, Proceedings of the National Academy of Sciences, 30, 9, 244-247, (1944).

. Zagorac, D., Schön, J., Zagorac, J. ve Jansen, M., Prediction of structure candidates for zinc oxide as a function of pressure and investigation of their electronic properties, Physical Review B, 89, 7, 075201, (2014).


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