Ukrainian Journal of Physical Optics


2023 Volume 24, Issue 3


ISSN 1816-2002 (Online), ISSN 1609-1833 (Print)

Tuning bandgap and optical properties of Pb-free perovskites RbGeX3 (X = Cl, Br and I) under pressure: a DFT study

1Bewar M. Ahmad, 2Nawzad A. Abdulkareem and 3Sarkawt A. Sami

1Department of Physics, Faculty of Science, University of Zakho, Kurdistan Region, Iraq
2Department of Physics, Faculty of Science, University of Zakho, Kurdistan Region, Iraq
3Department of Physics, College of Science, University of Duhok, Kurdistan Region,Iraq

ABSTRACT

We study structural, electronic and optical properties of inorganic lead-free halide perovskites RbGeX3 (X = Cl, Br and I) under hydrostatic pressure, which could facilitate development of new optoelectronic and solar-cell technologies. ab initio first-principles calculations are employed based on the generalized gradient approximation within the framework of density functional theory. We demonstrate that the bandgap of our perovskites decreases with increasing pressure. At a given pressure, the bandgap becomes narrower when the halogen atom is changed from Cl to I. We also examine the density of states and demonstrate that the energy levels near the Fermi level change significantly under pressure. The optical properties are calculated using the density functional perturbation theory and the Kramers–Kronig relation. The optical parameters such as the real and imaginary parts of the dielectric function, the refractive index and the absorption coefficient are calculated under different pressures.

Keywords: electronic band structure, bandgap energy, density of states, optical properties, hydrostatic pressure, density functional theory, generalized gradient approximation

UDC: 535.3

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    Досліджено структурні, електронні та оптичні властивості неорганічних безсвинцевих галоїдних перовскитів RbGeX3 (X = Cl, Br та I) під гідростатичним тиском, які можуть посприяти розробці нових оптоелектронних пристроїв і технологій створення сонячних елементів. Застосовано першопринципні розрахунки на основі загального градієнтного наближення в рамках теорії функціоналу густини. Показано, що ширина забороненої зони вивчених перовскитів зменшується зі зростанням тиску. За даного тиску заборонена зона звужується при переході від атома галогену Cl до I. Визначено щільність електронних станів і показано, що рівні енергії поблизу рівня Фермі суттєво змінюються під тиском. Оптичні властивості розраховано за допомогою теорії збурень функціоналу густини та співвідношення Крамерса–Кроніга. Для різних тисків розраховано такі оптичні параметри як дійсна та уявна частини діелектричної проникності, показник заломлення та коефіцієнт поглинання.

    Ключові слова: електронна зонна структура, оптичні властивості, гідростатичний тиск, ширина забороненої зони, густина станів, теорія функціоналу густини, загальне градієнтне наближення

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