Abdelhay Salah Mohamed , Banat Gul , Muhammad Salman Khan , Ghlamallah Benabdellah , Siti Maisarah Aziz , Faheem Abbas
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引用次数: 0
摘要
Ga2HgX4 (X = Se, Te)材料具有卓越的光电和热电特性,使其成为下一代太阳能应用的有趣选择。本研究采用第一性原理计算研究了Ga2HgSe4和Ga2HgTe4的结构、光电、弹性和输运特性。该研究揭示了一种有效且稳定的晶体结构,如计算的形成和内聚能值所示,Ga2HgSe4和Ga2HgTe4的直接能隙值分别为1.88 eV和1.38 eV,这使得它们在可见光范围内具有理想的生产光吸收。光学特性,包括高吸收系数和介电常数,支持它们在光伏器件中用作吸收材料。玻尔兹曼输运理论证明了高载流子迁移率和热功率。该研究展示了它们具有高光伏效率和出色热电性能的有前途的多功能材料,使其能够纳入绿色太阳能替代品。
First principles calculation of optoelectronic, elastic, and thermoelectric properties of Ga2HgX4 (X = Se, Te) ternary chalcogenides
Ga2HgX4 (X = Se, Te) materials offer remarkable optoelectronic and thermoelectric features, making them intriguing options for next-generation solar energy applications. The present investigation employs first-principles calculations to study the structure, optoelectronic, elastic, and transport features of Ga2HgSe4 and Ga2HgTe4. The study reveals an effective and stable crystal structure, as indicated by the computed formation and cohesive energy values, with direct energy gap values of 1.88 eV and 1.38 eV for Ga2HgSe4 and Ga2HgTe4, respectively, which renders these ideal for productive light absorption in the visible range. Optical features, including high absorption coefficients and dielectric constants, support their use as absorber materials in photovoltaic devices. The Boltzmann transport theory demonstrates high carrier mobility and thermopower. This study demonstrates their promising multifunctional materials that have high photovoltaic efficiency and outstanding thermoelectric performance, enabling their incorporation into green solar energy alternatives.
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.