高压下InMgI3的机械、电子和光学性质的第一性原理研究
First-Principles Study of Mechanical, Electronic and Optical Properties of InMgI3 under High Pressure
DOI: 10.12677/cmp.2025.144004, PDF,    科研立项经费支持
作者: 张慧梅, 王 静, 钟启巧：长江大学物理与光电工程学院，湖北 荆州
关键词: InMgI3；第一性原理；机械性质；电子性质；光学性质；InMgI3； First-Principles； Mechanical Properties； Electronic Properties； Optical Properties
摘要: 基于第一性原理方法，本文系统研究了无铅钙钛矿InMgI3在0~60 GPa下的几何结构、机械、电子和光学性质。相关的机械性质研究表明，InMgI3的弹性力学失稳点约为74 GPa。随着压强的增加，该晶体的弹性常数(Cij)、体弹模量(B)、剪切模量(G)、杨氏模量(E)、B/G、泊松比(ν)和各向异性因子(A)均增大。电子性质研究表明，零压下InMgI3表现出间接带隙半导体特性(带隙值为1.24 eV)，其带隙在10 GPa时达到最大值(1.782 eV)。光学性质研究表明，该晶体在真空红外探测与能量转换器件等领域具有一定的应用潜力。通过施加外部压强可有效调控InMgI3材料的光学和电子性质。
Abstract: Based on first-principles methods, this study systematically investigates the geometric structure, mechanical, electronic, and optical properties of lead-free perovskite InMgI3 under pressures ranging from 0 to 60 GPa. Mechanical property studies reveal that the instability point of elasticity mechanics of InMgI3 is approximately 74 GPa. With increasing pressure, the crystal exhibits enhanced elastic constants (Cij), bulk elastic modulus (B), shear modulus (G), Young’s modulus (E), B/G ratio, Poisson’s ratio (ν), and anisotropy factor (A). Electronic property analysis demonstrates that InMgI3 exhibits indirect bandgap semiconductor characteristics with bandgap value of 1.24 eV at zero pressure, with the bandgap reaching its maximum value of 1.782 eV at 10 GPa. Optical property studies indicate that this crystal holds potential applications in vacuum infrared detection and energy conversion devices. External pressure can effectively modulate the optical and electronic properties of InMgI3 materials.
文章引用：张慧梅, 王静, 钟启巧. 高压下InMgI3的机械、电子和光学性质的第一性原理研究[J]. 凝聚态物理学进展, 2025, 14(4): 19-29. https://doi.org/10.12677/cmp.2025.144004

参考文献

[1] Yin, W., Yang, J., Kang, J., Yan, Y. and Wei, S. (2015) Halide Perovskite Materials for Solar Cells: A Theoretical Review. Journal of Materials Chemistry A, 3, 8926-8942. [Google Scholar] [CrossRef] 
[2] Leijtens, T., Eperon, G.E., Noel, N.K., Habisreutinger, S.N., Petrozza, A. and Snaith, H.J. (2015) Stability of Metal Halide Perovskite Solar Cells. Advanced Energy Materials, 5, Article ID: 1500963. [Google Scholar] [CrossRef] 
[3] Kutnjak, Z., Petzelt, J. and Blinc, R. (2006) The Giant Electromechanical Response in Ferroelectric Relaxors as a Critical Phenomenon. Nature, 441, 956-959. [Google Scholar] [CrossRef] [PubMed]
[4] Kim, C.H., Qi, G., Dahlberg, K. and Li, W. (2010) Strontium-Doped Perovskites Rival Platinum Catalysts for Treating NOx in Simulated Diesel Exhaust. Science, 327, 1624-1627. [Google Scholar] [CrossRef] [PubMed]
[5] Jena, A.K., Kulkarni, A. and Miyasaka, T. (2019) Halide Perovskite Photovoltaics: Background, Status, and Future Prospects. Chemical Reviews, 119, 3036-3103. [Google Scholar] [CrossRef] [PubMed]
[6] Nishimatsu, T., Terakubo, N., Mizuseki, H., Kawazoe, Y., Pawlak, D.A., Shimamura, K., et al. (2002) Band Structures of Perovskite-Like Fluorides for Vacuum-Ultraviolet-Transparent Lens Materials. Japanese Journal of Applied Physics, 41, L365-L367. [Google Scholar] [CrossRef] 
[7] Kang, C. and Kotliar, G. (2019) Material Design of Indium-Based Compounds: Possible Candidates for Charge, Valence, and Bond Disproportionation and Superconductivity. Physical Review Materials, 3, Article ID: 015001. [Google Scholar] [CrossRef] 
[8] Khan, S., Ahmad, R., Mehmood, N., Hina, F., Rehman, A.U., Zaman, S.U., et al. (2021) First-Principles Investigation of the Physical Properties of Indium Based Fluoroperovskites InAF3 (A = Ca, Cd and Hg). Materials Science in Semiconductor Processing, 121, Article ID: 105385. [Google Scholar] [CrossRef] 
[9] Ahmad, M.S., Habib, A., Rauf, A., Haq, M.U. and Saddique, J. (2020) Theoretical Investigation of the Structural, Electronic, and Mechanical Properties of the Magnesium-Based Fluoroperovskite Compounds XMgF3 (X = Ga, Al, In). Fluoride, 53, 542-553.
[10] Zhang, J., Chen, Y., Chen, S., Hou, J., Song, R. and Shi, Z. (2023) Electronic Structure, Mechanical, Optical and Thermodynamic Properties of Cubic Perovskite Inbef3 with Pressure Effects: First-Principles Calculations. Results in Physics, 50, Article ID: 106590. [Google Scholar] [CrossRef] 
[11] Zhang, S., Chen, S., Chen, Y., Hou, J., Zhang, J., Liu, J., et al. (2025) A DFT Approach to Explore the Structural, Mechanical, and Optoelectronic of Indium-Based InXY3 (X = Ca, Sr, Ba; Y = Cl, Br) Halide Perovskites for Photoelectric Applications. Physics Letters A, 533, Article ID: 130243. [Google Scholar] [CrossRef] 
[12] van Loef, E., Soundara Pandian, L., Ciampi, G., Stand, L., Du, M., Rutstrom, D., et al. (2022) Crystal Growth, Density Functional Theory, and Scintillation Properties of TlMgX3 (X = Cl, Br, I). Chemical Physics, 558, Article ID: 111535. [Google Scholar] [CrossRef] 
[13] Yanagida, T., Fujimoto, Y., Arai, M., Koshimizu, M., Kato, T., Nakauchi, D., et al. (2020) Comparative Studies of Scintillation Properties of Tl-Based Crystals. Sensors and Materials, 32, 1351-1356. [Google Scholar] [CrossRef] 
[14] Zhang, J., Chen, Y., Chen, S., Hou, J., Song, R. and Shi, Z. (2024) First-Principles Study of Mechanical, Electronic Structure, and Optical Properties for Cubic Fluoroperovskite XMgF3 (X = Al, Ga, In, Tl) under High Pressure. Materials Science in Semiconductor Processing, 174, Article ID: 108158. [Google Scholar] [CrossRef] 
[15] Apon, I.A., Hasan, Md, R. and Islam, M. (2024) First-Principles Investigation of Structural, Mechanical, and Electronic Properties of AMgX3 (A = Ga, In, Tl, and X = Cl, Br, I) Perovskites for Optoelectronic Applications. Physica Scripta, 100, Article ID: 015931. [Google Scholar] [CrossRef] 
[16] Xu, N., Chen, Y., Chen, S., Zhang, W., Li, S., Song, R., et al. (2023) First-Principles Investigations for the Hydrogen Storage Properties of XVH3 (X = Na, K, Rb, Cs) Perovskite Type Hydrides. Journal of Materials Research and Technology, 26, 4825-4834. [Google Scholar] [CrossRef] 
[17] Sun, W., Chen, B., Li, X., Peng, F., Hermann, A. and Lu, C. (2023) Ternary Na-P-H Superconductor under High Pressure. Physical Review B, 107, Article ID: 214511. [Google Scholar] [CrossRef] 
[18] Dai, W., He, S., Ding, K. and Lu, C. (2022) Polymeric Hydronitrogen N4H: A Promising High-Energy-Density Material and High-Temperature Superconductor. ACS Applied Materials & Interfaces, 14, 49986-49994. [Google Scholar] [CrossRef] [PubMed]
[19] Luo, W., Song, R., Xu, S., Chen, Y., Chen, S., Zhang, W., et al. (2024) First Principles Study of the Electronic Structure, Mechanical and Optical Properties of Cubic Perovskite NaCaCl3 under Pressure. Physica B: Condensed Matter, 677, Article ID: 415712. [Google Scholar] [CrossRef] 
[20] 李梓宁, 许楠林, 肖循, 陈艳, 陈善俊, 张伟斌. 高压下立方形AgMgF3钙钛矿的力学、热力学和电子性质研究[J]. 昆明理工大学学报, 2023, 48(5): 28-37.
[21] 陈善俊, 金振航, 张伟斌, 李松, 卢崇远, 赵杰. 立方型钙钛矿KMgF3晶体的弹性及热力学性质[J]. 长江大学学报, 2020, 17(5): 90-96.
[22] Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., et al. (2005) First Principles Methods Using Castep. Zeitschrift für Kristallographie—Crystalline Materials, 220, 567-570. [Google Scholar] [CrossRef] 
[23] Langreth, D.C. and Perdew, J.P. (1980) Theory of Nonuniform Electronic Systems. I. Analysis of the Gradient Approximation and a Generalization That Works. Physical Review B, 21, 5469-5493. [Google Scholar] [CrossRef] 
[24] Meier, R.J. (1999) On the Effectiveness of Ultra-Soft Pseudopotentials in Plane-Wave Based Molecular Electronic Structure Calculations. Journal of Molecular Structure: Theochem, 467, 79-83. [Google Scholar] [CrossRef] 
[25] Fan, C., Zeng, S., Li, L., Zhan, Z., Liu, R., Wang, W., et al. (2006) Potential Superhard Osmium Dinitride with Fluorite and Pyrite Structure: First-Principles Calculations. Physical Review B, 74, Article ID: 125118. [Google Scholar] [CrossRef] 
[26] K. D. Verma, J. and D. Nag, B. (1965) On the Elastic Moduli of a Crystal and Voigt and Reuss Relations. Journal of the Physical Society of Japan, 20, 635-636. [Google Scholar] [CrossRef] 
[27] Hill, R. (1952) The Elastic Behaviour of a Crystalline Aggregate. Proceedings of the Physical Society. Section A, 65, 349-354. [Google Scholar] [CrossRef] 
[28] Chung, D.H. and Buessem, W.R. (1967) The Voigt-Reuss-Hill Approximation and Elastic Moduli of Polycrystalline MgO, CaF2, β‐ZnS, ZnSe, and CdTe. Journal of Applied Physics, 38, 2535-2540. [Google Scholar] [CrossRef] 
[29] Fisher, E.S., Manghnani, M.H. and Kikuta, R. (1973) Hydrostatic Pressure Derivatives of the Single Crystal Elastic Moduli of Gd, Dy and Er. Journal of Physics and Chemistry of Solids, 34, 687-703. [Google Scholar] [CrossRef] 
[30] Song, R., Chen, Y., Chen, S., Xu, N. and Zhang, W. (2024) First-Principles to Explore the Hydrogen Storage Properties of XPtH3 (X = Li, Na, K, Rb) Perovskite Type Hydrides. International Journal of Hydrogen Energy, 57, 949-957. [Google Scholar] [CrossRef] 
[31] Song, R., Xu, N., Chen, Y., Chen, S., Zhang, J., Dai, W., et al. (2024) Insight into the Mechanical, Electronic, Kinetic, Thermodynamic, and Hydrogen Storage Properties of XFeH3 (X = Ca, Sr, Ba) Perovskites for Hydrogen Storage Applications: First-Principle Calculations. Chinese Journal of Physics, 89, 1152-1163. [Google Scholar] [CrossRef] 
[32] Born, M. (1940) On the Stability of Crystal Lattices. I. Mathematical Proceedings of the Cambridge Philosophical Society, 36, 160-172. [Google Scholar] [CrossRef] 
[33] Ezugwu, E.O. and Wang, Z.M. (1997) Titanium Alloys and Their Machinability—A Review. Journal of Materials Processing Technology, 68, 262-274. [Google Scholar] [CrossRef] 
[34] Gaillac, R., Pullumbi, P. and Coudert, F. (2016) ELATE: An Open-Source Online Application for Analysis and Visualization of Elastic Tensors. Journal of Physics: Condensed Matter, 28, Article ID: 275201. [Google Scholar] [CrossRef] [PubMed]

为你推荐