Journal ArticleDOI
Study of Optical and Thermoelectric Properties of Double Perovskites Cs2KTlX6 (X = Cl, Br, I) for Solar Cell and Energy Harvesting
Hind Albalawi,Ghulam M. Mustafa,Sadaf Saba,Nessrin A. Kattan,Q Mahmood,H. H. Somaily,Manal Morsi,Sarah Alharthi,Mohammed A. Amin +8 more
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In this paper , the optical, electronic and transport properties of Cs 2 KTlX 6 (X = Cl, Br, I) using density functional theory have been investigated and the thermodynamic stability is determined from the calculation of enthalpy of formation and structural stability is probed by computing the tolerance factor.Abstract:
The double perovskites have emerging optical properties and extensively studied solar cells and renewable energy. In this work, we have investigated the optical, electronic and transport properties of Cs 2 KTlX 6 (X = Cl, Br, I) using density functional theory. The thermodynamic stability is determined from the calculation of enthalpy of formation and structural stability is probed by computing the tolerance factor. Energy-volume optimization graphs reveal that lattice constant increased (11.31–12.80 Å) and bulk modulus decreased (20.46–15.90 GPa) with the increasing size of halogens. The optical properties are computed using TB-mBJ which reveals direct bandgaps (3.10, 2.0, 0.96) eV for (Cl, Br, I). In addition, the dielectric constant, refractive index, and reflectivity has been discussed in detail in the energy range of 0–6 eV. The absorption bands are recorded in infrared, visible and ultraviolet regions for Cl, Br and I based DPs. The temperature and chemical potential dependent transport properties are computed using BoltzTrap code. The appropriate values of thermoelectric parameters with high figure of merit at room temperature show the potential of these DPs for thermoelectric applications. (a) Absorption of light energy (b) Figure of merit. read more
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Optoelectronics and Transport Phenomena in Rb2InBiX6 (X = Cl, Br) Compounds for Renewable Energy Applications: A DFT Insight
D. Behera,S. K. Mukherjee +1 more
TL;DR: In this article , the FP-LAPW technique based on density functional theory applied in WIEN2k code was used to examine the structural, electronic, elastic, and thermoelectric properties of cubic double perovskite Rb2InBiX6 (X = Cl, Br) compounds.
Journal ArticleDOI
Study of Lead-Free Double Perovskites X2AgBiI6 (X = K, Rb, Cs) For Solar Cells and Thermoelectric Applications
M. Q,Taharh Zelai,Mahmud Hassan,Ghazanfar Nazir,Hind Albalawi,N. Sfina,Nessrin A. Kattan,Ahmad Hakamy,A. Mera,Mohammed A. Amin +9 more
TL;DR: In this paper , the optical and thermoelectric behavior of a newly developed double perovskite X2AgBiI6 (X = K, Rb, Cs) DPs is investigated.
Journal ArticleDOI
Study of new double perovskites Tl2PtX6 (X = Cl, Br, I) for solar cells and thermoelectric applications
Muhammad Younas,Qasim Mahmood,Nessrin A. Kattan,Thamraa Alshahrani,A. Mera,Mohammed A. Amin,Gaber A.M. Mersal,H. H. Somaily +7 more
TL;DR: In this paper , the electronic, optical, and thermoelectric characteristics of double perovskites Tl2PtX6 (X = Cl, Br, I) were comprehensively addressed.
Journal ArticleDOI
Modifying electronic bandgap by halide ions substitution to investigate double perovskites Rb2AgInX6 (X = Cl, Br, I) for solar cells applications and thermoelectric characteristics
Nessrin A. Kattan,Q Mahmood,Ghazanfar Nazir,A. Rehman,N. Sfina,Murefah Mana AL-Anazy,Shakeel Ahmad Sofi,Manal Morsi,Mohammed A. Amin +8 more
TL;DR: In this article , a DFT-approach was employed to investigate double perovskite's (Rb2AgInX6 (X = Cl, Br, I) structural, electronic, optical and thermoelectric properties.
Journal ArticleDOI
Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A = K, Rb and Fr)
TL;DR: In this paper , the structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF3 (A = K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) implemented in Quantum Espresso code with GGA-PBE functional.
References
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