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Cs2InGaX6 (X=Cl, Br...
Cs2InGaX6 (X=Cl, Br, or I) : Emergent Inorganic Halide Double Perovskites with enhanced optoelectronic characteristics
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- Kibbou, M. (författare)
- Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci,Phys Dept, BP 11201, Meknes, Morocco
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- Haman, Z. (författare)
- Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci,Phys Dept, BP 11201, Meknes, Morocco
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- Bouziani, I. (författare)
- Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci,Phys Dept, BP 11201, Meknes, Morocco
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- Khossossi, Nabil (författare)
- Uppsala universitet,Materialteori,Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci, Phys Dept, BP 11201, Meknes, Morocco
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- Benhouria, Y. (författare)
- Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci,Phys Dept, BP 11201, Meknes, Morocco
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- Essaoudi, I. (författare)
- Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci,Phys Dept, BP 11201, Meknes, Morocco
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- Ainane, Abdelmajid (författare)
- Uppsala universitet,Materialteori,Univ Moulay Ismail, Lab Phys Mat & Modelisat Syst LP2MS, Unite Associee CNRST URAC 08, Fac Sci, Phys Dept, BP 11201, Meknes, Morocco; Max Planck Inst Phys Komplexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- Engelska.
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Ingår i: Current applied physics. - : Elsevier BV. - 1567-1739 .- 1878-1675. ; 21, s. 50-57
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- During the last decade, Inorganic Halide Double Perovskite materials have attracted widespread interest as a promising eco-friendly and non-toxic alternative to lead based hybrid halide organic–inorganic perovskites materials, with outstanding Stability, Structural and electronic properties. In this study, First-Principles density functional theory (DFT) calculations were performed on the structural, stability, electronic and optical properties of the transition metal-based double perovskites materials Cs2InGaX6 (X = Cl, Br, or I). Our results reveal that all these materials exhibit excellent thermodynamic and structural stability owing to their negative formation energies and Goldsmith's factors. It is also observed that Cs2InGaCl6, Cs2InGaBr6, and Cs2InGaI6 materials exhibit band gaps calculated by different functional (GGA-PBE and TB-mpj) in visible-range between 0.89 and 3.24 eV. Furthermore, the computed optical properties reveal strong absorption in UV, visible, and IR range with high optical conductivity and low reflectivity. These obtained results predict that the three transition metal-based double perovskites materials carries promising application in nano-electronic and optoelectronic device applications and can be considered as photovoltaic absorber materials.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- New halide double-perovskites
- Cs2InGaX6
- Structural stability
- Strong absorption
- Optoelectronic application
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