Engineering (Ge/Sn)-Mn halide double perovskites for spintronics, optoelectronics, and energy conversion

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-10-03 DOI:10.1016/j.jpcs.2025.113254

M. Ayad , C. Kasbaoui , L.B. Drissi , M. El Yadri

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Abstract

In this study, we perform a comprehensive first-principles investigation of the structural, electronic, magnetic, and optical properties of Mn-based halide double perovskites Cs₂(Ge,Sn)MnX₆ (X = F, Cl, Br, I) using the WIEN2k code. Structural stability is assessed through the Goldschmidt tolerance factor and phonon dispersion, confirming the robustness of their cubic phases. The electronic properties and magnetic properties, including the Curie temperature, total magnetic moment, and polarization, confirm the ferromagnetic semiconducting nature with varying band gaps under the generalized gradient approximation(GGA), the GGA plus Hubbard U correction(GGA+U), and the modified Becke Johnson potential (mBJ) approximations, and demonstrate half-metallic ferromagnetic behavior with 100% spin polarization and a high Curie temperature under the Heyd Scuseria Ernzerhof hybrid functional(HSE) approximation. Furthermore, the presence of halogens enhances the optical properties of these materials, making them highly suitable for high-efficiency energy conversion technologies and optoelectronic devices. Our findings reveal a strong correlation between structure and properties, highlighting the tunability of these materials for a wide range of applications.

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工程(Ge/Sn)-Mn卤化物双钙钛矿，用于自旋电子学，光电子学和能量转换

在这项研究中，我们使用WIEN2k代码对mn基卤化物双钙钛矿Cs2(Ge,Sn)MnX6 （X = F, Cl, Br， I）的结构，电子，磁性和光学性质进行了全面的第一性原理研究。通过Goldschmidt容差系数和声子色散来评估结构稳定性，证实了它们的立方相的稳健性。在广义梯度近似（GGA）、GGA+ Hubbard U修正（GGA+U）和改进的Becke Johnson势近似（mBJ）下，通过居里温度、总磁矩和极化等电子和磁性能，证实了该材料具有不同带隙的铁磁半导体性质。在Heyd Scuseria Ernzerhof杂化泛函数（HSE）近似下，证明了100%自旋极化和高居里温度的半金属铁磁性行为。此外，卤素的存在增强了这些材料的光学特性，使它们非常适合用于高效能量转换技术和光电子器件。我们的研究结果揭示了结构和性能之间的强烈相关性，突出了这些材料在广泛应用中的可调性。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.