Banat Gul , Safia Abdullah R Alharbi , Muhammad Salman Khan , Siti Maisarah Aziz
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引用次数: 0
Abstract
A thorough first-principles investigation of the structural, electronic, mechanical, optical, and thermoelectric nature of orthorhombic GaChCl (Ch = Se, Te) ternary chalcohalides is carried out in the present work. Employing GGA-PBE and TB-mBJ functionals, both materials are identified as direct band gap semiconductors, with GaSeCl and GaTeCl possessing energy gaps of 3.79 eV and 2.97 eV, respectively. Optical investigations indicate strong interband transitions with significant absorption in the ultraviolet-visible region, as well as high refractive index and moderate reflection, showing that they are suitable for optoelectronic applications. Elastic property calculations demonstrate mechanical stability for both materials, with GaSeCl exhibiting stronger shear resistance compared to GaTeCl, which has improved ductility and elastic anisotropy. Thermoelectric investigations show a temperature-dependent Seebeck coefficient, electrical conductivity, and figure of merit (ZT), with GaSeCl attaining a peak ZT of 0.7 and GaTeCl reaching 0.6 at 450 K. The results presented indicate that the materials show an advantageous combination of thermal and electrical transport properties, particularly at high temperatures. The effect of chalcogen substitutions on electronic structure and transport phenomena highlights these compounds' versatility for multifunctional applications. The results have important implications regarding the design of next-generation energy conversion materials that feature efficient thermoelectric performance, mechanical durability, and robust optical responses.
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.