调控Li2InBiX6（X=Cl，Br，I）卤化物的光电子、光催化、热电及热力学性质用于能量转换：一项DFT研究
Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study
AI总结：
通过DFT研究Li2InBiX6卤化物的结构、电子、光学、介电、热电及光催化性质，揭示其在能量转换中的潜力。
摘要：
双钙钛矿卤化物正成为多种应用中的有前景材料，特别是在可再生能源技术如太阳能电池中。本文通过密度泛函理论系统研究了Li2InBiX6（X=Cl，Br，I）卤化物的结构、电子、光学、介电、热电及光催化性质。计算的形成能证实这些化合物在立方相中的热力学稳定性。所研究的材料表现出半导体行为，具有1.7 eV、1.3 eV和1.1 eV的直接带隙。复杂的介电函数分析揭示了其光学响应，显示出在红外和可见区域的强吸收，表明适合光电子应用。热电性质，包括塞贝克系数、电导率和图示因子（ZT），在30至800 K的温度范围内进行了评估。相对较窄的带隙有助于增强热电性能，表现为改进的功率因子。此外，光催化分析表明，Li2InBiX6化合物在pH 0至7范围内适合用于水分解反应。总体而言，热电和光学性能的结合突显了这些双钙钛矿卤化物在未来的能量转换应用中的潜力。
英文摘要：
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this work, the structural, electronic, optical, dielectric, thermoelectric, and photocatalytic properties of Li2InBiX6 (X = Cl, Br, I) halides are systematically investigated using density functional theory. The calculated formation energies confirm the thermodynamic stability of these compounds in the cubic phase. The studied materials exhibit semiconducting behavior with direct bandgaps of 1.7 eV, 1.3 eV, and 1.1 eV for Li2InBiCl6, Li2InBiBr6, and Li2InBiI6, respectively. The complex dielectric function is analyzed to explore their optical response, revealing strong absorption in the infrared and visible regions, indicating suitability for optoelectronic applications. Thermoelectric properties, including the Seebeck coefficient, electrical conductivity, and figure of merit (ZT), are evaluated over a temperature range of 30 to 800 K. The relatively small bandgaps contribute to enhanced thermoelectric performance, reflected in improved power factors. Furthermore, photocatalytic analysis indicates that Li2InBiX6 compounds are suitable candidates for water oxidation reactions within the pH range of 0 to 7. Overall, the combined thermoelectric and optical performance highlights these double perovskite halides as promising materials for future energy conversion applications.
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