A DFT study of perovskite type halides KXCl3 (X = Be, Ca): Structural, electronic and mechanical properties.

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-06-01 Epub Date: 2025-03-08 DOI:10.1016/j.cplett.2025.142038

Sonia Chebouki , Ouarda Nemiri , Faycal Oumelaz , Boudjaadar Djamel , Benredouane Rabab , Akila Boumaza , Hocine Meradji , Sebti Ghemid , Ashim Dutta , Imed Boukhris , Murefah Mana Al-Anazy

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Abstract

The structural, optoelectronic, thermoelectric, and mechanical properties of KXCl₃ (X = Be, Ca) chloroperovskites were analyzed using ab initio DFT within WIEN2k. The FP-LAPW method ensured high computational accuracy, with WC-GGA for structural optimizations and mBJ for refined band gap calculations. The lattice constants of KBeCl₃ and KCaCl₃ are 4.61 Å and 5.32 Å, respectively. Both exhibit indirect band gaps of 3.93 eV (KBeCl₃) and 4.86 eV (KCaCl₃), making them suitable for optoelectronic applications. Elastic properties confirm mechanical stability and ductility, broadening their potential mechanical applications. Optical studies reveal strong absorption and favorable dielectric behavior, reinforcing their suitability for optoelectronic devices. Thermoelectric properties were evaluated using BoltzTraP, yielding ZT values of 0.68 (KBeCl₃) and 0.70 (KCaCl₃) at 300 K. These results suggest promising applications in cooling devices, temperature sensors, and energy harvesting systems.

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钙钛矿型卤化物KXCl3 （X = Be, Ca）的结构、电子和力学性能的DFT研究。

利用WIEN2k软件从头算DFT分析了KXCl₃（X = Be, Ca）氯钙钛矿的结构、光电性能、热电性能和力学性能。FP-LAPW方法保证了较高的计算精度，其中WC-GGA用于结构优化，mBJ用于精细带隙计算。KBeCl₃和KCaCl₃的晶格常数分别为4.61 Å和5.32 Å。两者都具有3.93 eV （KBeCl₃）和4.86 eV （KCaCl₃）的间接带隙，使它们适合光电应用。弹性性能确定了机械稳定性和延展性，扩大了其潜在的机械应用。光学研究显示其具有较强的吸收和良好的介电性能，增强了其在光电器件中的适用性。使用BoltzTraP评估热电性质，在300 K时得到的ZT值为0.68 （KBeCl₃）和0.70 （KCaCl₃）。这些结果表明在冷却装置、温度传感器和能量收集系统中有很好的应用前景。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.