The Structural, Electronic, Elastic, and Optical Properties of New Double Perovskite Cs2CdPbI6 were Investigated Using a DFT and SCAPS-1D Simulation

被引：2

作者：

Ghaleb, Mohamed ^{[1
,2
]}

Arrar, Amina ^{[1
,2
]}

Hadji, Chikh Ali ^{[1
,2
]}

Bendjilali, Hadjer ^{[3
]}

Zerrouki, Otmane ^{[2
]}

机构：

[1] Univ Relizane, Lab Phys Thin Layer & Adv Technol, Relizane 48000, Algeria

[2] Univ RELIZANE, Fac Technol, Relizane 48000, Algeria

[3] Univ Djillali Liabes Sidi Bel Abbes, Condensed Matter & Sustainable Dev Lab LMCDD, Sidi Bel Abbes 22000, Algeria

来源：

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS | 2025年 / 35卷 / 06期

关键词：

Double perovskite; DFT; SCAPS-1D; Cs2CdPbI6; Photovoltaic; HALIDE DOUBLE PEROVSKITES; THERMOELECTRIC PROPERTIES; SOLAR-CELLS; STABILITY;

D O I：

10.1007/s10904-024-03545-y

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

The structural, electronic, optical and elastic properties of the cubic double perovskite Cs(2)CdPbI(6 )were calculated using a density functional theory DFT. The calculated values were reported to evaluate the photovoltaic (PV) performance of new device structures using the SCAPS-1D solar cell simulation software. The simulation findings demonstrate that the FTO/ETL/Cs2CdPbI6/HTL exhibited an efficiency of 32.06%, Voc = 1.4 V, Jsc = 27.99 mA/cm(2) and FF = 81.69% at 300 K temperature. The effect of the absorber and ETL thickness, capacitance-voltage, current density-voltage, quantum efficiency characteristics, series resistance, and shunt resistance were also evaluated for the devices. The results of these simulations provide valuable insight that will be useful in the development of efficient double perovskites solar cells based on Cs2CdPbI6.

引用

页码：4616 / 4630

页数：15

共 50 条

[1] Electronic, optical and elastic properties of cubic perovskite CsPbI3: Using first principles study [J].

Afsari, Mahsa ;

Boochani, Arash ;

Hantezadeh, Mohammadreza .

OPTIK, 2016, 127 (23) :11433-11443

[2]

Al S, 2021, EUR PHYS J B, V94, DOI 10.1140/epjb/s10051-021-00120-z

[3] First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I) [J].

Al-Qaisi, Samah ;

Rai, D. P. ;

Ul Haq, Bakhtiar ;

Ahmed, R. ;

Vu, Tuan V. ;

Khuili, M. ;

Tahir, Sohail Afzal ;

Alhashim, Hala H. .

MATERIALS CHEMISTRY AND PHYSICS, 2021, 258

[4] Performance Enhancement of an MoS2-Based Heterojunction Solar Cell with an In2Te3 Back Surface Field: A Numerical Simulation Approach [J].

Ali, Md Hasan ;

Al Mamun, Md Abdullah ;

Haque, Md Dulal ;

Rahman, Md Ferdous ;

Hossain, M. Khalid ;

Islam, Abu Zafor Md Touhidul .

ACS OMEGA, 2023, 8 (07) :7017-7029

[5] Investigation of Electronic, Mechanical, Optical, and Thermoelectric Characteristics of Halide Double Perovskites Na2AuInZ6 (Z = Cl, Br, and I) for Solar Cells and Renewable Energy Applications [J].

Alkhaldi, Hanof Dawas .

JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 2025, 35 (05) :3260-3274

[6] Elastic properties of perovskite YCrO3 up to 60 GPa [J].

Ardit, M. ;

Cruciani, G. ;

Dondi, M. ;

Merlini, M. ;

Bouvier, P. .

PHYSICAL REVIEW B, 2010, 82 (06)

[7] A simple effective potential for exchange [J].

Becke, Axel D. ;

Johnson, Erin R. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (22)

[8]

Bendjilali H., 2022, Annals West Univ. Timisoara Phy., V64, P37

[9] Density functional theory investigations of structural, elastic, optoelectronic and thermoelectric properties of the lead-free niobium-based double perovskite oxides (Ba/Sr/Ca)2GaNbO6: Materials for optoelectronic devices [J].

Bendjilali, Hadjer ;

Gheriballah, Slimane ;

Chahed, Abbes ;

Rozale, Habib ;

Bousahla, Mohammed Nadir .

INDIAN JOURNAL OF PHYSICS, 2023, 97 (14) :4233-4245

[10]

Blaha P., 2001, WIEN2k

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