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

被引:92
作者
Al-Qaisi, Samah [1 ]
Rai, D. P. [2 ]
Ul Haq, Bakhtiar [3 ]
Ahmed, R. [4 ,5 ]
Vu, Tuan V. [6 ,7 ]
Khuili, M. [8 ]
Tahir, Sohail Afzal [4 ]
Alhashim, Hala H. [9 ,10 ]
机构
[1] Palestinian Minist Educ & Higher Educ, Nablus, Palestine
[2] Pachhunga Univ Coll, Dept Phys, Phys Sci Res Ctr PSRC, Aizawl 796001, India
[3] King Khalid Univ, Dept Phys, Adv Funct Mat Optoelect Lab AFMOL, Fac Sci, POB 9004, Abha, Saudi Arabia
[4] Univ Punjab, Ctr High Energy Phys, Quaid E Azam Campus, Lahore 54590, Pakistan
[5] Univ Teknol Malaysia, Dept Phys, Fac Sci, UTM, Skudai 81310, Johor, Malaysia
[6] Ton Duc Thang Univ, Inst Computat Sci, Div Computat Phys, Ho Chi Minh City, Vietnam
[7] Ton Duc Thang Univ, Fac Elect & Elect Engn, Ho Chi Minh City, Vietnam
[8] Univ Sultan Moulay Slimane, Super Sch Technol EST Khenifra, PB 170, Khenifra 54000, Morocco
[9] Imam Abdulrahman Bin Faisal Univ, Dept Phys, Coll Sci, POB 1982, City Dammam, Saudi Arabia
[10] Imam Abdulrahman Bin Faisal Univ, Basic & Appl Sci Res Ctr, POB 1982, Dammam 31441, Saudi Arabia
关键词
Double perovskite; Lead-free halides; FP-L(APW plus lo) method; Elastic properties; Optical properties; DFT; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; THERMOELECTRIC PROPERTIES; PHASE-TRANSITION; SINGLE-CRYSTAL; CS2AGBIX6; X; STABILITY; ELPASOLITES; DESIGN; CL;
D O I
10.1016/j.matchemphys.2020.123945
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a comprehensive first-principles study on the physical properties of the lead-free double perovskites halides, Cs2LiYX6 (X = Br, I). Our calculated results of lattice constants (a(0)) of both compounds are in nice agreement with the reported experimental and theoretical investigations. The predicted band structures of both compounds show that both compounds are wide and direct bandgap materials at T-point. Similarly, our computed results of elastic analysis predict that the investigated materials are elastically anisotropic, mechanically stable, and of ductile nature. The results of optical parameters such as absorption coefficients, refractive index, optical conductivity, optical reflectivity, electron energy loss, and extinction coefficients for an energy range of 0-14 eV are calculated and analyzed as well. The analysis of obtained results of wide and direct band gaps as well as optical parameters particularly absorption coefficients reflect the suitability of both compounds for ultraviolet high-frequency device applications.
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页数:10
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