Synergistic modulation of SLME and thermal transport toward promising p-type lead-free halide semiconductors In2TiX6 (X = Br, I) via first principles analysis

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-05-30 DOI:10.1002/qua.27424
Jaidev Kumbhakar, Jisha Annie Abraham, Anshuman Srivastava, K. L. Meena, Mumtaz Manzoor, Ayman A. Ghfar, Ramesh Sharma
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Abstract

Lead halide perovskites have been replaced by the environmentally acceptable and effective lead-free double perovskite material. Double perovskites are innovative compounds for sustainable energy and budding substitutes to organic as well as lead-based solar cells. In the current study, it has been expounded on the structural, electronic, thermoelectric, as well as thermodynamic characteristics of newly designed double perovskites In2TiX6 (X = Br, I) by means of ab-initio computations relied on the FP-LAPW tactics and semi-classical Boltzmann transport theory with PBE-GGA as exchange correlation potential. To obtain accurate value of band gaps (1.294 eV and 1.025 eV), TB-mBJ approximation has been used along with PBE-GGA. The best combinations of both compounds have spectroscopic limited maximum efficiency (SLME) values 33.96% and 31.63%, that are appropriate for solar cell absorbers, at 300 K, respectively. We have also computed Debye temperature θ D $$ \left({\theta}_D\right) $$ and Grüneisen parameter γ $$ \left(\gamma \right) $$ to find the lattice thermal conductivity for both the investigated alloys. Thermoelectric properties have been labeled by Seebeck coefficient, electrical as well as thermal conductivities, and figure of merit. The peak values of Seebeck coefficient of 248 μV/K and 202 μV/K are observed for In2TiBr6 and In2TiI6 respectively in the p-type regions. Attained results illustrates that the investigated In2TiX6 may be contender in thermoelectric due to their high figure of merit in low as moderate temperatures. Our results suggest that these materials are viable for use in thermoelectric devices.

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通过第一性原理分析,对有前景的 p 型无铅卤化物半导体 In2TiX6 (X = Br, I) 的 SLME 和热传输进行协同调制
卤化铅包晶石已被环保、高效的无铅双包晶石材料所取代。双包晶石是可持续能源的创新化合物,是有机太阳能电池和铅基太阳能电池的新兴替代品。在当前的研究中,我们利用 FP-LAPW 战术和半经典波尔兹曼输运理论,以 PBE-GGA 作为交换相关势,通过非线性计算阐述了新设计的双包晶 In2TiX6(X = Br,I)的结构、电子、热电和热力学特性。为了获得准确的带隙值(1.294 eV 和 1.025 eV),在使用 PBE-GGA 的同时还使用了 TB-mBJ 近似。这两种化合物的最佳组合分别具有 33.96% 和 31.63% 的光谱有限最大效率(SLME)值,适合在 300 K 下用作太阳能电池吸收剂。我们还计算了德拜温度 θ D$ \left({\theta}_D\right)$$和格鲁尼森参数 γ $$ \left(\gamma\right)$$,以找出两种所研究合金的晶格热导率。热电性能已用塞贝克系数、电导率、热导率和优点系数标出。在 p 型区,In2TiBr6 和 In2TiI6 的塞贝克系数峰值分别为 248 μV/K 和 202 μV/K。所获得的结果表明,所研究的 In2TiX6 在低温和中温条件下都具有很高的优越性,因此可能成为热电领域的竞争者。我们的研究结果表明,这些材料可用于热电设备。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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