Khan Izzat, Ullah Amir, Almalki Wafa Mohammed, Rahman Nasir, Husain Mudasser, Hussien Mohamed, Tirth Vineet, Abualnaja Khamael M, Sohail Mohammad
Department of Physics, University of Lakki Marwat, Lakki Marwat, KPK, 28420, Pakistan.
Department of Chemistry, Hazara University, Mansehra, KPK, Pakistan.
Sci Rep. 2025 May 29;15(1):18837. doi: 10.1038/s41598-025-03320-0.
In this study, the structural, electronic, optical, mechanical, and phonon properties of LiSbX (X = Cl, F) halide perovskites were investigated using first-principles density functional theory (DFT) calculations. Structural stability was confirmed via the Birch-Murnaghan equation of state, revealing a cubic perovskite structure for both compounds. LiSbCl exhibited a larger lattice parameter (5.5345 Å) compared to LiSbF (4.6784 Å) due to the heavier chlorine atoms. Electronic band structure analysis confirmed their metallic nature, characterized by a continuous band of energy states. Optical analysis demonstrated strong ultraviolet absorption and reflection, with LiSbCl displaying a high dielectric constant (11.25 at 0.10 eV) and an optical conductivity peak of 4684 Ω cm at 10.54 eV, whereas LiSbF exhibited a lower dielectric constant (2.99 at 4.48 eV) and a conductivity peak of 1579 Ω cm at 13.44 eV. Mechanical stability analysis indicated that LiSbCl is ductile with a positive shear modulus (8.39 GPa), while LiSbF is mechanically unstable with a negative shear modulus (- 16.68 GPa). These findings highlight the potential of LiSbCl for energy storage, optoelectronic, and photonic applications, while further optimization is required for LiSbF to enhance its mechanical stability.
在本研究中,使用第一性原理密度泛函理论(DFT)计算研究了LiSbX(X = Cl,F)卤化物钙钛矿的结构、电子、光学、力学和声子性质。通过Birch-Murnaghan状态方程确认了结构稳定性,揭示了两种化合物均为立方钙钛矿结构。由于氯原子较重,LiSbCl的晶格参数(5.5345 Å)比LiSbF(4.6784 Å)大。电子能带结构分析证实了它们的金属性质,其特征是具有连续的能态带。光学分析表明它们具有强烈的紫外线吸收和反射,LiSbCl在0.10 eV时显示出高介电常数(11.25),在10.54 eV时的光导率峰值为4684 Ω cm,而LiSbF的介电常数较低(在4.48 eV时为2.99),在13.44 eV时的电导率峰值为1579 Ω cm。力学稳定性分析表明,LiSbCl具有正剪切模量(8.39 GPa),具有延展性,而LiSbF具有负剪切模量(-16.68 GPa),力学不稳定。这些发现突出了LiSbCl在能量存储、光电子和光子应用方面的潜力,而LiSbF需要进一步优化以提高其力学稳定性。