Structural and optoelectronic properties of CsLnZnTe3 (Ln = La, Pr, Nd and Sm)

被引：5

作者：

Khan, Imad ^{[1
]}

Ullah, Ihsan ^{[1
]}

Ul Haq, Izaz ^{[1
]}

Ali, Akbar ^{[1
]}

Dahshan, A. ^{[2
,3
]}

Ali, Zahid ^{[1
]}

Ahmad, Iftikhar ^{[1
,4
]}

机构：

[1] Univ Malakand, Ctr Computat Mat Sci, Dept Phys, Chakdara, Pakistan

[2] King Khalid Univ, Fac Sci, Dept Phys, POB 9004, Abha, Saudi Arabia

[3] Port Said Univ, Fac Sci, Dept Phys, Port Said, Egypt

[4] Gomal Univ, Dera Ismail Khan, Pakistan

来源：

JOURNAL OF RARE EARTHS | 2023年 / 41卷 / 03期

关键词：

Chalcogenides; Optical materials; Electronic structure; Dimensions reduction; Ab-initio calculations; Rare earths; OPTICAL-PROPERTIES; QUATERNARY CHALCOGENIDES; MAGNETIC-PROPERTIES; BAND-GAPS; TM; SEMICONDUCTORS; TRANSITION; TB; GD; ER;

D O I：

10.1016/j.jre.2022.03.021

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Zinc telluride is a versatile wide band gap semiconductor used in many applications. But it has certain limitations like large dimensions and large band gaps. Introducing alkali metal to its bulk lattice (3D) can reduce its dimensions and lanthanide can produce a red shift in the energy gap by converting it into quaternary compounds. The alkali and lanthanide incorporated quaternary zinc tellurides CsLnZnTe3 (Ln = La, Pr, Nd and Sm) form layered crystal structure in which 2 infinity[LnZnTe3]- layers are separated by Cs+ layer. The famous lanthanide contraction is experimental both from lattice constants and bond lengths. The calculated band gaps are 2.26, 2.28, 2.12, 2.05 eV for CsLaZnTe3, CsPrZnTe3, CsNdZnTe3 and CsSmZnTe3, respectively. These compounds show direct band gap nature. The energy band gaps of these compounds have not been evaluated yet both experimentally and theoretically. Energy loss functions, refractive index and dielectric functions were also calculated to explore the potential applications of CsLnZnTe3 in optoelectronic devices.(c) 2022 Chinese Society of Rare Earths. Published by Elsevier B.V. All rights reserved.

引用

页码：388 / 396

页数：9

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