Ab initio investigation of structural, electronic, mechanical, thermoelectric, and optical properties of LaLiX (X = Si, Ge) half-Heusler compounds
DOI (Low Temperature Physics):
https://doi.org/10.1063/10.0042904Ключові слова:
half-Heusler compounds, thermoelectric, optical properties, elastic constants, lattice dynamicsАнотація
У роботі вперше представлено ab initio дослідження у межах теорії функціонала густини 8-валентно-електронних напівгейслерових сполук LaLiX (X = Si, Ge), у якому проаналізовано їхні структурні, механічні, електронні, фононні, термоелектричні та оптичні властивості. Розрахунки енергії утворення підтверджують їхню термодинамічну стабільність, тоді як критерії Борна–Хуанга та показники пластичності (відношення П’ю, тиск Коші) свідчать про механічну стабільність і деформативність. Розрахунки електронної структури виявляють непрямі заборонені зони шириною 0,42 еВ для LaLiSi та 0,48 еВ для LaLiGe, що вказує на напівпровідниковий характер цих сполук. Сильне оптичне поглинання у видимій області спектра підкреслює їхній потенціал для оптоелектронних застосувань. Розрахунки транспортних властивостей у межах підходу Больцмана прогнозують перспективні термоелектричні характеристики з коефіцієнтом термоелектричної добротності (ZT), близьким до одиниці за кімнатної температури, що свідчить про придатність цих матеріалів для перетворення енергії. Отримані результати позиціонують LaLiSi та LaLiGe як нові багатофункціональні матеріали для оптоелектронних і термоелектричних застосувань.
Посилання
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