First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications
Source abstract
Abstract
The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The structural stability has been confirmed by Goldsmith tolerance factor. Energy band gap calculations revealed a direct band gap for the studied materials, that increases from 1.41 eV to 2.35 eV and 2.92 eV by the replacement of Ti by Zr and Hf. The maximum absorption is found to move from visible to ultraviolet region by replacement of Zr and Hf. This ensures their importance for solar cells. Also, the transport characteristics are evaluated for temperature 0–400 K and chemical potential from −0.15 eV to 0.25 eV. The high thermoelectric efficiency has been reported for Cs2HfI6 from the studied compounds.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Perovskite Materials and Applications · Chalcogenide Semiconductor Thin Films · Solid-state spectroscopy and crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (59)
Show source-provided references
1. Self-patterned CsPbBr3 nanocrystals for high-performance optoelectronics10.1021/acsami.8b17249 ↗
2. High thermoelectric potential of Bi2Te3 alloyed GeTe- rich phases10.1063/1.4958973 ↗
3. Criteria for extending the operation periods of thermoelectric converters based on IV-VI compounds10.1016/j.jssc.2016.06.006 ↗
4. High temperature thermoelectric properties evolution of Pb1-xSnxTe based alloys10.1016/j.jallcom.2017.06.075 ↗
5. Development of Bi2Te2.4Se0.6 alloy for thermoelectric power generation applications10.1016/j.jallcom.2016.04.072 ↗
6. Thermoelectric properties in the quasi-binary MnSi1.73FeSi2 system10.1007/s11664-014-3500-z ↗
7. High-efficiency InGaN/GaN quantum well-based vertical light-emitting diodes fabricated on β-Ga2O3 substrate10.1021/acsami.7b09584 ↗
8. Synthesis and photocatalytic application of stable lead-free Cs2AgBiBr6 perovskite nanocrystals10.1002/smll.201703762 ↗
9. All-inorganic lead-free perovskites for optoelectronic applications10.1039/C8QM00611C ↗
10. Progress of lead-free halide double perovskites10.1002/aenm.201803150 ↗
11. The emergence of perovskite solar cells10.1038/nphoton.2014.134 ↗
12. Toward lead-free perovskite solar cells10.1021/acsenergylett.6b00499 ↗
13. Predicting the thermodynamic stability of double-perovskite halides from density functional theory10.1063/1.5027414 ↗
14. Thermodynamic stability landscape of halide double perovskites via high-throughput computing and machine learning10.1002/adfm.201807280 ↗
15. Solution-processed cesium hexabromopalladate (IV), Cs2PdBr6, for optoelectronic applications10.1021/jacs.6b13258 ↗
16. Defect tolerance to intolerance in the vacancy-ordered double perovskite semiconductors Cs2SnI6 and Cs2TeI610.1021/jacs.6b03207 ↗
17. Intrinsic defects in a photovoltaic perovskite variant Cs2SnI610.1039/C5CP03102H ↗
18. Modeling of lattice constant and their relations with ionic radii and electronegativity of constituting ions of A2XY6 cubic crystals (A=K, Cs, Rb, Tl; X=tetravalent cation; Y=F, Cl, Br, I) (vol 72, pg 1256, 2011)10.1016/j.jpcs.2015.02.002 ↗
19. Solution processing of air-stable molecular semiconducting iodosalts, Cs2SnI6-xBrx, for potential solar cell applications10.1039/C7SE00100B ↗
20. Computational study of halide perovskite-derived A2BX6 inorganic compounds: chemical trends in electronic structure and structural stability10.1021/acs.chemmater.7b02013 ↗
21. Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): a probe from density functional theory (DFT)10.1016/j.solener.2018.01.059 ↗
22. Defect perovskites under pressure: structural evolution of Cs2SnX6 (X = Cl, Br, I)10.1021/acs.jpcc.8b08449 ↗
23. All inorganic lead-free perovskite for optoelectronic applications10.1039/C8QM00611C ↗
24. Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation10.1021/jacs.6b09645 ↗
25. High-throughput screening of lead-free perovskite-like materials for optoelectronic applications10.1021/acs.jpcc.7b02221 ↗
26. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, Techn. An augmented plane wave+ local orbitals program for calculating crystal properties, 2001.
27. Electronic structure calculations of solids using the WIEN2k package for material sciences10.1016/S0010-4655(02)00206-0 ↗
28. Improving the efficiency of FP-LAPW calculations10.1016/S0010-4655(99)00495-6 ↗
29. Perdew · Phys Rev Lett · 2008 · 100 · 13640610.1103/PhysRevLett.100.136406 ↗
30. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
31. A simple effective potential for exchange10.1063/1.2213970 ↗
32. Improved tetrahedron method for Brillouin-zone integrations10.1103/PhysRevB.49.16223 ↗
33. Kramers-Kronig relations for the dielectric function and the static conductivity of Coulomb systems10.1209/0295-5075/90/10003 ↗
34. BoltzTraP. A code for calculating band-structure dependent quantities10.1016/j.cpc.2006.03.007 ↗
35. Ligand-hole in [SnI6] unit and origin of band gap in photovoltaic perovskite variant Cs2SnI610.1246/bcsj.20150110 ↗
36. Thermochemistry of fluoride perovskites: heat capacity, enthalpy of formation, and phase transition of NaMgF310.1006/jssc.1997.7431 ↗
37. Commentary: the materials project: a materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
38. Ju · ACS Energy Lett · 2018 · 3 · 29710.1021/acsenergylett.7b01167 ↗
39. Die Gesetze der Krystallochemie10.1007/BF01507527 ↗
40. Correlation between particle size, strain and band gap of iron oxide nanoparticles10.1016/j.matpr.2016.04.110 ↗
41. Semiconductor nanocrystals: structure, properties, and band gap engineering10.1021/ar9001069 ↗
42. Singh M, Goyal M, Devlal K. Size and shape effects on the band gap of semiconductor compound nanomaterials, J Taibah Univ Sci. https://doi.org/10.1080/16583655.2018.1473946.10.1080/16583655.2018.1473946 ↗
43. Bandgap tuning in MoSSe bilayers: synergistic effects of dipole moment and interlayer distance10.1039/C8CP04208J ↗
44. Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO210.1039/C5CP04495B ↗
45. Probing of mechanical, optical, and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method10.1016/j.mssp.2020.105009 ↗
46. Optoelectronic properties of PbSe monolayers from first-principles10.1016/j.apsusc.2020.146521 ↗
47. Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A=Pb, Sn)10.1016/j.jssc.2018.04.017 ↗
48. Kramers-Kronig relations for the dielectric function and the static conductivity of Coulomb systems10.1209/0295-5075/90/10003 ↗
49. Wave-number-dependent dielectric function of semiconductors10.1103/PhysRev.128.2093 ↗
50. Structural, electronic, optical and thermoelectric investigations of antiperovskites A(3)SnO (A = Ca, Sr, Ba) using density functional theory10.1016/j.ssc.2017.11.019 ↗
51. The pressure-induced mechanical and optoelectronic behavior of cubic perovskite PbSnO3 via ab-initio investigations10.1016/j.ceramint.2018.04.217 ↗
52. Light absorption in perovskite solar cell: fundamentals and plasmonic enhancement of infrared band absorption10.1016/j.solener.2015.11.028 ↗
53. Efficient thermoelectric materials using nonmagnetic double perovskites with d 0/d 6 band filling
54. Structure and thermoelectric properties of double-perovskite oxides: Sr2−xKxFeMoO610.2109/jcersj2.120.211 ↗
55. Development of perovskite-type materials for thermoelectric application10.3390/ma11060999 ↗
56. Improved thermoelectric power factor and conversion efficiency of perovskite barium stannate10.1039/C7RA05193J ↗
57. Thermoelectric properties of the perovskites-type oxide SrTi1-xNbxO3 synthesized by solid-state reaction method10.1007/s13391-018-0029-y ↗
58. Thermoelectric properties of perovskites type barium molybdate10.1016/j.jallcom.2003.10.006 ↗
59. Temperature dependence of the energy gap in semiconductors10.1016/0031-8914(67)90062-6 ↗