CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr3 for photovoltaic and solar cell applications

被引：30

作者：

Arif, Hina ^{[1
]}

Tahir, Muhammad Bilal ^{[1
,2
]}

Almutairi, Badriah S. ^{[3
]}

Khalid, Iqra ^{[1
]}

Sagir, M. ^{[4
]}

Ali, H. Elhosiny ^{[5
,6
]}

Alrobei, Hussein ^{[7
]}

Alzaid, Meshal ^{[8
]}

机构：

[1] Khwaja Fareed Univ Engn & Informat Technol, Inst Phys, Rahim Yar Khan, Punjab, Pakistan

[2] Khawaja Fareed Univ Engn & Informat Technol Rahim, Ctr Innovat Mat Res, Rahim Yar Khan 64200, Pakistan

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

[4] Khwaja Fareed Univ Engn & Informat Technol, Inst Chem & Environm Engn, Rahim Yar Khan, Punjab, Pakistan

[5] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, POB 9004, Abha 61413, Saudi Arabia

[6] Zagazig Univ, Fac Sci, Phys Dept, Zagazig, Egypt

[7] Prince Sattam Bin Abdulaziz Univ, Coll Engn, Dept Mech Engn, Al Kharj, Saudi Arabia

[8] Jouf Univ, Coll Sci, Phys Dept, POB 2014, Sakaka, Saudi Arabia

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2023年 / 150卷

关键词：

Halide-Perovskite; CASTEP; Optical parameters; Bandgap; First-principle; Structural analysis; MONTE-CARLO; 1ST;

D O I：

10.1016/j.inoche.2023.110474

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In recent paper, density functional theory (DFT) based CASTEP first principles calculations has been studied for CsSiBr3 perovskite for solar cell and photovoltaic applications. Admittedly, discussed and examined the optical, structural and electronic properties of the CsSiBr3 perovskites compound, using GGA-PBE calculations. Furthermore, the consequences and influence of the lattice constant of the CsSiBr3 perovskites on the band gap values have been examined. Also we observed the physical properties of the calculated materials and noticed that the optimized lattice constant is equal to 5.057 A for CsSiBr3 perovskite compound having supercell of pm3m. It is examined that for CsSiBr3 compound the band gap value is 0.996 eV. Optical properties, electronic and structural parameters shows that CsSiBr3 is a capable material aimed to solar cell and photovoltaic applications with promising parameters.

引用

页数：5

共 23 条

[1] Elastic Properties of ABF3 (A: Ag, K and B: Mg, Zn) Perovskites [J].

Ahmed, Doaa A. A. ;

Bagci, S. ;

Karaca, E. ;

Tutuncu, H. M. .

TURKISH PHYSICAL SOCIETY 34TH INTERNATIONAL PHYSICS CONGRESS (TPS34), 2018, 2042

[2] First - principles calculations on stability and mechanical properties of various ABO3 and their alloys [J].

Akgenc, B. ;

Kinaci, A. ;

Tasseven, C. ;

Cagin, T. .

MATERIALS CHEMISTRY AND PHYSICS, 2018, 205 :315-324

[3] Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations [J].

Arar, R. ;

Ouahrani, T. ;

Varshney, D. ;

Khenata, R. ;

Murtaza, G. ;

Rached, D. ;

Bouhemadou, A. ;

Al-Douri, Y. ;

Bin Omran, S. ;

Reshak, A. H. .

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2015, 33 :127-135

[4] Theoretical investigations of structural, mechanical, electronic and optical properties of NaScSi alloy [J].

Belkilali, Walid ;

Belkharroubi, Fadila ;

Ameri, Mohammed ;

Ramdani, Nadia ;

Boudahri, Fethi ;

Khelfaoui, Friha ;

Amara, Kadda ;

Azzi, Saliha ;

Drici, Lamia ;

Ameri, Ibrahim ;

Al-Douri, Y. .

EMERGENT MATERIALS, 2021, 4 (05) :1465-1477

[5] Effect of chemical nature of atoms on the electronic, dielectric, and dynamical properties of ABX3 halide perovskite [J].

Ben Sadok, Raouia ;

Plugaru, Neculai ;

Birsan, Anca ;

Kuncser, Victor ;

Hammoutene, Dalila .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 120 (10)

[6] Efficient Generation of Stable Sm2+ in Nanocrystalline BaLiF3:Sm3+ by UV- and X-Irradiation [J].

Chowdhury, Nishita ;

Riesen, Nicolas ;

Riesen, Hans .

JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (41) :25477-25481

[7] Electronic, magnetism and optical properties of transition metals adsorbed puckered arsenene [J].

Cui, Zhen ;

Wang, Mingjun ;

Lyu, Nan ;

Zhang, Shuang ;

Ding, Yingchun ;

Bai, Kaifei .

SUPERLATTICES AND MICROSTRUCTURES, 2021, 152

[8]

Diouf A.A., 2017, COMMUNICATIONS-GER, V5, P51

[9] Monte Carlo study of the double perovskite nano Sr2VMoO6 [J].

El Yadari, M. ;

Bahmad, L. ;

El Kenz, A. ;

Benyoussef, A. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 579 :86-91

[10] First-principles calculations to investigate electronic, optical, thermodynamic and thermoelectric properties of new Na6ZnX4 (X=O, S, Se) ternary alloys [J].

Es-Smairi, Adil ;

Fazouan, Nejma ;

Joshi, Himanshu ;

Atmani, El Houssine .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2022, 160

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