基于第一性原理研究银和铜对二氧化铪电子和光学性质的影响
Investigating the Effects of Silver and Copper on the Electronic and Optical Properties of Hafnium Dioxide Using First-Principle
DOI: 10.12677/ms.2025.156151, PDF,   
作者: 柴辅乾：兰州交通大学数理学院，甘肃 兰州
关键词: 二氧化铪；掺杂；电子性质；光学性质；HfO2； Dopant； Electronic Properties； Optical Properties
摘要: 二氧化铪的物理性质对于理解功能性材料的使用至关重要。基于第一性原理研究了二氧化铪的结构、电子和光学特性。进一步研究了Ag和Cu对HfO2电子和光学性质的影响。结果表明：二氧化铪的晶格参数与实验结果符合得很好。二氧化铪是具有3.78 eV的直接带隙绝缘体，Ag和Cu掺杂可显著促进价带与导带间的电子跃迁行为。由于Hf-4d态的作用，二氧化铪展现出强烈的紫外响应特性。通过能量损失函数分析发现，Ag和Cu合金元素的引入能够有效优化二氧化铪的光学存储特性。
Abstract: The physical properties of hafnium dioxide are critical to understanding the use of functional materials. The structural, electronic and optical properties of hafnium dioxide are investigated based on first principles. The effects of Ag and Cu on the electronic and optical properties of HfO2 were further investigated. The results show that the lattice parameters of hafnium dioxide are in good agreement with the experimental results. Hafnium dioxide is a direct bandgap insulator with 3.78 eV, and Ag and Cu doping significantly promote the electron-leaping behavior between valence and conduction bands. Hafnium dioxide exhibits strong ultraviolet response properties due to the Hf-4d state. The introduction of Ag and Cu alloying elements is found to effectively optimize the optical storage properties of hafnium dioxide by energy loss function analysis.
文章引用：柴辅乾. 基于第一性原理研究银和铜对二氧化铪电子和光学性质的影响[J]. 材料科学, 2025, 15(6): 1419-1427. https://doi.org/10.12677/ms.2025.156151

参考文献

[1] Zhu, S., Xu, J., Wang, L. and Huang, Y. (2013) Improved Interface Properties of an HfO2 Gate Dielectric Gaas MOS Device by Using SiNx as an Interfacial Passivation Layer. Chinese Physics B, 22, Article ID: 097301. [Google Scholar] [CrossRef] 
[2] Ohtaka, O., Fukui, H., Kunisada, T., Fujisawa, T., Funakoshi, K., Utsumi, W., et al. (2001) Phase Relations and Volume Changes of Hafnia under High Pressure and High Temperature. Journal of the American Ceramic Society, 84, 1369-1373. [Google Scholar] [CrossRef] 
[3] Franta, D., Ohlídal, I., Nečas, D., Vižd’a, F., Caha, O., Hasoň, M., et al. (2011) Optical Characterization of HfO2 Thin Films. Thin Solid Films, 519, 6085-6091. [Google Scholar] [CrossRef] 
[4] Aarik, J., Mändar, H., Kirm, M. and Pung, L. (2004) Optical Characterization of HfO2 Thin Films Grown by Atomic Layer Deposition. Thin Solid Films, 466, 41-47. [Google Scholar] [CrossRef] 
[5] Mergia, K., Liedtke, V., Speliotis, T., Apostolopoulos, G. and Messoloras, S. (2008) Thermo-Mechanical Behaviour of HfO2 Coatings for Aerospace Applications. Advanced Materials Research, 59, 87-91. [Google Scholar] [CrossRef] 
[6] Lowther, J.E., Dewhurst, J.K., Leger, J.M. and Haines, J. (1999) Relative Stability of ZrO2 and HfO2 structural Phases. Physical Review B, 60, 14485-14488. [Google Scholar] [CrossRef] 
[7] Terki, R., Bertrand, G., Aourag, H. and Coddet, C. (2008) Cubic-to-Tetragonal Phase Transition of HfO2 from Computational Study. Materials Letters, 62, 1484-1486. [Google Scholar] [CrossRef] 
[8] Jaffe, J.E., Bachorz, R.A. and Gutowski, M. (2005) Low-Temperature Polymorphs of ZrO2 and HfO2: A Density-Functional Theory Study. Physical Review B, 72, Article ID: 144107. [Google Scholar] [CrossRef] 
[9] Caravaca, M.A. and Casali, R.A. (2005) Ab Initio localized Basis Set Study of Structural Parameters and Elastic Properties of HfO2 Polymorphs. Journal of Physics: Condensed Matter, 17, 5795-5811. [Google Scholar] [CrossRef] [PubMed]
[10] Zhao, X. and Vanderbilt, D. (2002) First-Principles Study of Structural, Vibrational, and Lattice Dielectric Properties of Hafnium Oxide. Physical Review B, 65, Article ID: 233106. [Google Scholar] [CrossRef] 
[11] Rignanese, G., Gonze, X., Jun, G., Cho, K. and Pasquarello, A. (2004) First-Principles Investigation of High-κ Dielectrics: Comparison between the Silicates and Oxides of Hafnium and Zirconium. Physical Review B, 69, Article ID: 184301. [Google Scholar] [CrossRef] 
[12] Terki, R., Feraoun, H., Bertrand, G. and Aourag, H. (2005) First Principles Calculations of Structural, Elastic and Electronic Properties of XO2 (X = Zr, HF and Th) in Fluorite Phase. Computational Materials Science, 33, 44-52. [Google Scholar] [CrossRef] 
[13] Koller, D., Tran, F. and Blaha, P. (2012) Improving the Modified Becke-Johnson Exchange Potential. Physical Review B, 85, Article ID: 155109. [Google Scholar] [CrossRef] 
[14] Wang, S., Pan, Y. and Lin, Y. (2018) First-principles Study of the Effect of Cr and Al on the Oxidation Resistance of WSi2. Chemical Physics Letters, 698, 211-217. [Google Scholar] [CrossRef] 
[15] Chen, J., Zhang, X., Yang, L. and Wang, F. (2021) The Vacancy Defects and Oxygen Atoms Occupation Effects on Mechanical and Electronic Properties of Mo5Si3 Silicides. Communications in Theoretical Physics, 73, Article ID: 045702. [Google Scholar] [CrossRef] 
[16] Kresse, G. and Furthmüller, J. (1996) Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Computational Materials Science, 6, 15-50. [Google Scholar] [CrossRef] 
[17] Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865-3868. [Google Scholar] [CrossRef] [PubMed]
[18] Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-Zone Integrations. Physical Review B, 13, 5188-5192. [Google Scholar] [CrossRef] 
[19] Wang, J., Li, H.P. and Stevens, R. (1992) Hafnia and Hafnia-Toughened Ceramics. Journal of Materials Science, 27, 5397-5430. [Google Scholar] [CrossRef] 
[20] Pu, C., Ma, B., Wang, H., Tang, X. and Zhou, D. (2020) Exploring the Real Ground-State Structures of W3Si Silicides from First-Principles Calculations. Computational Materials Science, 180, Article ID: 109719. [Google Scholar] [CrossRef] 
[21] Ondračka, P., Holec, D., Nečas, D. and Zajíčková, L. (2016) Accurate Prediction of Band Gaps and Optical Properties of HfO2. Journal of Physics D: Applied Physics, 49, Article ID: 395301. [Google Scholar] [CrossRef] 
[22] Senft, G.B. and Stubican, V.S. (1983) Phase Relations and Ordering in the System HfO2 CaO. Materials Research Bulletin, 18, 1163-1170. [Google Scholar] [CrossRef] 
[23] Liu, Q., Liu, Z., Feng, L. and Xu, B. (2009) First-Principles Study of Structural, Optical and Elastic Properties of Cubic HfO2. Physica B: Condensed Matter, 404, 3614-3619. [Google Scholar] [CrossRef] 
[24] Chen, G.H., Hou, Z.F. and Gong, X.G. (2008) Structural and Electronic Properties of Cubic HfO2 Surfaces. Computational Materials Science, 44, 46-52. [Google Scholar] [CrossRef] 
[25] Chen, S., Pan, Y., Wang, D. and Deng, H. (2020) Structural Stability and Electronic and Optical Properties of Bulk WS2 from First-Principles Investigations. Journal of Electronic Materials, 49, 7363-7369. [Google Scholar] [CrossRef] 
[26] Wang, V., Xu, N., Liu, J., Tang, G. and Geng, W. (2021) VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code. Computer Physics Communications, 267, Article ID: 108033. [Google Scholar] [CrossRef] 
[27] Anua, N.N., Ahmed, R., Shaari, A., Saeed, M.A., Ul Haq, B. and Goumri-Said, S. (2013) Non-Local Exchange Correlation Functionals Impact on the Structural, Electronic and Optical Properties of III-V Arsenides. Semiconductor Science and Technology, 28, Article ID: 105015. [Google Scholar] [CrossRef] 
[28] Alouani, M. and Wills, J.M. (1996) Calculated Optical Properties of Si, Ge, and Gaas under Hydrostatic Pressure. Physical Review B, 54, 2480-2490. [Google Scholar] [CrossRef] [PubMed]
[29] Gao, N., Chen, W., Zhang, R., Zhang, J., Wu, Z., Mao, W., et al. (2016) First Principles Investigation on the Electronic, Magnetic and Optical Properties of Bi0.8M0.2Fe0.9Co0.1O3 (M = La, Gd, Er, Lu). Computational and Theoretical Chemistry, 1084, 36-42. [Google Scholar] [CrossRef] 

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