First principles study of electronic, optical, and thermoelectric properties of K2Pd (Cl/Br)6 for solar cells and renewable energy

被引：20

作者：

Mahmood, Q. ^{[1
,2
]}

Zelai, Taharh ^{[3
]}

Nazir, Ghazanfar ^{[4
]}

Albalawi, Hind ^{[5
]}

Aljameel, A., I ^{[6
]}

Aslam, Imran ^{[7
]}

Bouzgarrou, S. ^{[8
,9
]}

Mera, Abeer ^{[10
,11
]}

Hegazy, H. H. ^{[12
,13
]}

Alhossainy, M. H. ^{[14
]}

机构：

[1] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, POB 1982, Dammam 31441, Saudi Arabia

[2] Imam Abdulrahman Bin Faisal Univ, Dept Phys, POB 1982, Dammam 31441, Saudi Arabia

[3] Jazan Univ, Fac Sci, Dept Phys, Jazan, Saudi Arabia

[4] Inha Univ, Dept Chem, 100 Inharo, Incheon 22212, South Korea

[5] Princess Nourah Bint Abdulrahman Univ PNU, Coll Sci, Dept Phys, POB 84428, Riyadh 11671, Saudi Arabia

[6] Imam Mohammad Ibn Saud Islamic Univ IMSIU, Coll Sci, Dept Phys, Riyadh 11623, Saudi Arabia

[7] Univ Engn & Technol Lahore, Dept Basic Sci & Humanities, Narowal Campus, Lahore, Pakistan

[8] Fac Sci Monastir, Lab Microelect & Instrumentat UR 03 13 04, Ave Environm 5000, Monastir, Tunisia

[9] Qassim Univ, Coll Sci, Dept Phys, PO 64, Buraydah, Saudi Arabia

[10] Prince Sattam Bin Abdulaziz Univ, Coll Arts & Sci, Dept Phys, Wadi Addawasir 11991, Saudi Arabia

[11] Kafrelsheikh Univ, Fac Sci, Dept Phys, Kafrelsheikh 33516, Egypt

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

[13] Al Azhar Univ, Fac Sci, Dept Phys, Assiut 71524, Egypt

[14] Taibah Univ, Fac Sci, Dept Phys, Medina, Saudi Arabia

来源：

PHYSICA SCRIPTA | 2022年 / 97卷 / 03期

关键词：

optoelectronic; thermoelectric efficiency; solar cells; density functional theory; CESIUM LEAD HALIDE; HIGH-PERFORMANCE; BAND-STRUCTURE; PEROVSKITE; EFFICIENT; DEPOSITION; DENSITY; NANOCRYSTALS; DEGRADATION; CH3NH3PBI3;

D O I：

10.1088/1402-4896/ac4ed3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The vacancy-ordered double perovskites are extensively studied for solar cells and thermoelectric characteristics. Herein, the electronic, mechanical, optical, and transport characteristics of K2Pd(Cl/Br)(6) are addressed comprehensively. The structural, and dynamic stabilities are confirmed by tolerance factors (0.93, 0.95) and the positive frequencies of phonon band structures. The criteria for mechanical stability and elastic parameters ensure their stable, anisotropic, and ductile nature. The computation of band structures (BS) and density of states (DOS) show band gaps 2.0 eV, and 1.3 eV for K2PdCl6, and K2PdBr6, respectively. The optical properties are calculated by dielectric constants, absorption coefficient, and their dependent parameters. The K2PdBr6 has an ideal absorption band for visible light solar cells. The thermoelectric performance has been analyzed by figure of merit (ZT). The positive Seebeck coefficient p-type nature with significantly high ZT (0.73, 0.74) at room temperature.

引用

页数：12

共 61 条

[61] Rational Design of Halide Double Perovskites for Optoelectronic Applications [J].

Zhao, Xin-Gang ;

Yang, Dongwen ;

Ren, Ji-Chang ;

Sun, Yuanhui ;

Xiao, Zewen ;

Zhang, Lijun .

JOULE, 2018, 2 (09) :1662-1673

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