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

被引：6

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

共 61 条

[11] Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids [J].

Borlido, Pedro ;

Aull, Thorsten ;

Huran, Ahmad W. ;

Tran, Fabien ;

Marques, Miguel A. L. ;

Botti, Silvana .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (09) :5069-5079

[12]

Chan GH, 2007, ANORG ALLG CHEM, V633

[13] Pressure-induced phase transition and metallization of solid ZnSe [J].

Cui, Shouxin ;

Hu, Haiquan ;

Feng, Wenxia ;

Chen, Xiaoshuang ;

Feng, Zhenbao .

JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 472 (1-2) :294-298

[14] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].

Dudarev, SL ;

Botton, GA ;

Savrasov, SY ;

Humphreys, CJ ;

Sutton, AP .

PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509

[15] Electron energy-loss spectroscopy in the TEM [J].

Egerton, R. F. .

REPORTS ON PROGRESS IN PHYSICS, 2009, 72 (01)

[16] DFT study of the electronic properties and the cubic to tetragonal phase transition in RbCaF3 [J].

Ehsan, Sohaib ;

Troester, Andreas ;

Tran, Fabien ;

Blaha, Peter .

PHYSICAL REVIEW MATERIALS, 2018, 2 (09)

[17] Valence-band electronic structure and main optical properties of Cu2HgGeTe4: Theoretical simulation within a DFT framework and experimental XPS study [J].

Gabrelian, B. V. ;

Lavrentyev, A. A. ;

Vu, Tuan V. ;

Kalmykova, K. F. ;

Ananchenko, L. N. ;

Tkach, V. A. ;

Parasyuk, O. V. ;

Khyzhun, Y. .

MATERIALS TODAY COMMUNICATIONS, 2020, 23

[18] New layered materials:: Syntheses, structures, and optical and magnetic properties of CsGdZnSe3, CsZrCuSe3, CsUCuSe3, and BaGdCuSe3 [J].

Huang, FQ ;

Mitchell, K ;

Ibers, JA .

INORGANIC CHEMISTRY, 2001, 40 (20) :5123-5126

[19] Study of the electronic and opto-electronic properties of the perovskite KPbBr3 by DFT and TDDFT methods [J].

Idrissi, S. ;

Mounkachi, O. ;

Bahmad, L. ;

Benyoussef, A. .

COMPUTATIONAL CONDENSED MATTER, 2022, 33

[20] The Doping Effect on the Electronic Properties of the Titanium Dioxide TiO2: A DFT Study [J].

Idrissi, S. ;

Labrim, H. ;

Bahmad, L. ;

Benyoussef, A. .

INTEGRATED FERROELECTRICS, 2021, 221 (01) :199-214

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