First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

被引:79
作者
Al-Qaisi, Samah [1 ]
Mushtaq, Muhammad [2 ]
Alomairy, Sultan [3 ]
Vu, Tuan V. [4 ]
Rached, Habib [5 ,6 ]
Ul Haq, Bakhtiar [7 ]
Mahmood, Q. [8 ]
Al-Buriahi, M. S. [9 ]
机构
[1] Palestinian Minist Educ & Higher Educ, Nablus, Palestine
[2] Univ Poonch Rawalakot, Dept Phys, Rawalakot, Pakistan
[3] Taif Univ, Coll Sci, Dept Phys, POB 11099, Taif 21944, Saudi Arabia
[4] Van Lang Univ, Fac Mech Elect & Comp Engn, Sch Engn & Technol, Ho Chi Minh City, Vietnam
[5] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Ouled Fares, Algeria
[6] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Dept Mat & Sustainable Dev, Magnet Mat Lab, Sidi Bel Abbes, Algeria
[7] King Khalid Univ, Fac Sci, Dept Phys, Adv Funct Mat & Optoelect Lab AFMOL, POB 9004, Abha, Saudi Arabia
[8] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, Dammam 31441, Saudi Arabia
[9] Sakarya Univ, Dept Phys, Sakarya, Turkey
关键词
FP-LAPW method; DFT; Elastic constants; Structural properties; Energy harvesting applications; Optoelectronic properties; INORGANIC HALIDE PEROVSKITES; THERMOELECTRIC PROPERTIES; OPTICAL-PROPERTIES; ELASTIC PROPERTIES; SOLAR-CELLS; EFFICIENT; BR; SOLIDS; CL;
D O I
10.1016/j.mssp.2022.106947
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Investigations of stable lead-free perovskites have ignited an increasing interest in overcoming lead-based perovskites' instability and toxicity problems. This study thoroughly investigated the transport, nature of electronic, stability, and optical properties of inorganic halide double perovskites', namely Na2CuMCl6 (M = Bi, Sb), to better understand their possible applications. The theory of density function was applied to determine the physical characteristics of these materials. This cubic material's stability was validated by optimizing the mechanical stability test, tolerance factor, and structure. Small bandgap semiconductors with outstanding optoelectronic performance caused by low reflectivity, high conductivity, and optical absorption, as well as a high potential for optoelectronic application, were used. Due to the small bandgap, we also identified multiple transport parameters with chemical potential (mu). Based on this study, our findings revealed that the figure of merit (ZT) was near to unity due to the semiconducting nature of the materials, implying that it will be effective in thermoelectric technology.
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页数:11
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共 84 条
[1]   First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies [J].
Al-Qaisi, Samah ;
Ali, Malak Azmat ;
Alrebdi, Tahani A. ;
Vu, Tuan V. ;
Morsi, Manal ;
Ul Haq, Bakhtiar ;
Ahmed, R. ;
Mahmood, Q. ;
Tahir, Sohail Afzal .
MATERIALS CHEMISTRY AND PHYSICS, 2022, 275
[2]   A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3 [J].
Al-Qaisi, Samah ;
Ahmed, R. ;
Ul Haq, Bakhtiar ;
Rai, D. P. ;
Tahir, S. A. .
MATERIALS CHEMISTRY AND PHYSICS, 2020, 250
[3]   Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations [J].
Al-Qaisi, Samah ;
Rai, D. P. ;
Alshahrani, Thamraa ;
Ahmed, R. ;
Ul Haq, Bakhtiar ;
Tahir, Sohail Afzal ;
Khuili, M. ;
Mahmood, Q. .
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2021, 128
[4]   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
[5]   Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations [J].
Al-Qaisi, Samah ;
Abu-Jafar, M. S. ;
Gopir, G. K. ;
Ahmed, R. ;
Bin Omran, S. ;
Jaradat, Raed ;
Dahliah, Diana ;
Khenata, R. .
RESULTS IN PHYSICS, 2017, 7 :709-714
[6]   Electronic, structural and magnetic properties of TbO under pressure: FP-LAPW study [J].
Al-Qaisi, Samah ;
Abu-Jafar, M. S. ;
Gopir, G. K. ;
Khenata, R. .
PHASE TRANSITIONS, 2016, 89 (12) :1155-1164
[7]   Probing of Optoelectronic and Transport Properties of Zinc Based ZnY2X4(X = S, Se) Spinels for Renewable Energy [J].
Alshahrani, Thamraa ;
Mustafa, Ghulam M. ;
Flemban, Tahani H. ;
Althib, Hind ;
Al-Qaisi, Samah ;
Kattan, Nessrin A. ;
Mahmood, Q. .
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 2020, 9 (10)
[8]   Linear optical properties of solids within the full-potential linearized augmented planewave method [J].
Ambrosch-Draxl, Claudia ;
Sofo, Jorge O. .
COMPUTER PHYSICS COMMUNICATIONS, 2006, 175 (01) :1-14
[9]   Structural, electronic, optical, thermoelectric, and transport properties of indium-based double perovskite halides Cs2InAgX6 (X=Cl, Br, I) for energy applications [J].
Aslam, Fatima ;
Sabir, B. ;
Hassan, M. .
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2021, 127 (02)
[10]   Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing [J].
Bartel, Christopher J. ;
Clary, Jacob M. ;
Sutton, Christopher ;
Vigil-Fowler, Derek ;
Goldsmith, Bryan R. ;
Holder, Aaron M. ;
Musgrave, Charles B. .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2020, 142 (11) :5135-5145