On the structural, electronic, optical and thermoelectric properties of CdIn2Se4 ordered-vacancy compound

被引：9

作者：

Hoat, D. M. ^{[1
,2
]}

Naseri, Mosayeb ^{[3
]}

Ponce-Perez, R. ^{[4
]}

Rivas-Silva, J. F. ^{[5
]}

Cocoletzi, Gregorio H. ^{[5
]}

机构：

[1] Ton Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam

[2] Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, Vietnam

[3] Islamic Azad Univ, Dept Phys, Kermanshah Branch, POB 6718997551, Kermanshah, Iran

[4] Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apartado Postal 14, Ensenada 22800, Baja California, Mexico

[5] Benemerita Univ Autonoma Puebla, Inst Fis, Apartado Postal J-48, Puebla 72570, Mexico

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2020年 / 282卷

关键词：

FP-LAPW method; CdIn(2)Se(4)compound; Structural properties; Electronic properties; Optica properties; Thermoelectric properties; THERMODYNAMIC PROPERTIES; REFRACTIVE-INDEX; ENERGY-GAP; THIN-FILMS; SEMICONDUCTORS; 1ST; CRYSTAL; BAND;

D O I：

10.1016/j.jssc.2019.121078

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this paper, we report results of the structural, electronic, optical and thermoelectric properties of CdIn2Se4 compound. These properties are investigated using first-principles calculations based on the full-potential linearized plane-wave (FP-LAPW) technique within the framework of density functional theory (DFT) and semiclassical Boltzmann transport theory. During the structural optimization, the electron exchange-correlation potentials are described through Wu-Cohen (WC) functional, while the Tran-Blaha modified Becke-Johnson exchange potential is employed when calculating the electronic and related properties to obtain more accurate band gap. Electronic band structures reveal that the CdIn2Se4 compound is a direct gap Gamma - Gamma semiconductor, with a band gap of 1.834 eV. Results of the compound optical properties suggest this material as promising absorber to work under ultraviolet radiation. Finally, the thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and dimensionless figure of merit are calculated and analyzed in details. With a proper hole doping level, the CdIn2Se4 compound can a promising candidate for thermoelectric applications with figure of merit close to unity.

引用

页数：8