Influence of metal atom substitution on the electronic and optical properties of solid-state Cd0.75X0.25Te (X= Cu, Ag and Au) solutions

А.І. Кашуба

doi:10.15330/pcss.24.1.92-101

Автор(и)

А.І. Кашуба Національний університет "Львівська політехніка", Львів, Україна

DOI:

https://doi.org/10.15330/pcss.24.1.92-101

Ключові слова:

теорія функціонала густини, електронна енергетична структура, енергія формування, ефективна маса, щільність станів, показник заломлення

Анотація

Тверді розчини Cd_0.75X_0.25Te (X= Cu, Ag і Au), кристалізовані в кубічній структурі, досліджуються в рамках теорії функціоналу густини. Розрахунки з перших принципів електронної зонної структури, густини станів і показника заломлення твердих розчинів Cd_0.75X_0.25Te (X= Cu, Ag і Au) оцінені за допомогою узагальненого градієнтного наближення (GGA). Було використано функціонал Пердью–Берка–Ернзерхофа (PBE). Енергія утворення розрахована за результатами загальної енергії досліджуваних зразків. На основі електронної зонної структури було розраховано ефективну масу електронів і дірок. Обговорено вплив заміщення атомів на електронну провідність і рухливість. Для дослідження оптичних властивостей використовували комплексну діелектричну функцію ε(ħω). Спектральна поведінка показника заломлення була розрахована на основі діелектричної функції.

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