CH3NH3Cd0.875Pb0.125I3 perovskite as potential photovoltaic materials
Source abstract
Abstract
The band structure, electronic and optical properties of the perovskite CH3NH3CdxPb1-xI3 are predicted using density functional theory. When Cd content is not over Pb content, the band gap of CH3NH3CdxPb1-xI3 is larger than that of CH3NH3PbI3, and the smallest band gap appears in CH3NH3Cd0.875Pb0.125I3 compound. In the wavelength range of 500-800 nm, the optical absorption coefficients of three kinds of composition CH3NH3CdxPb1-xI3 (x=5,6,7) are much larger than those of CH3NH3PbI3. Compared to CH3NH3PbI3, the absorption coefficients of CH3NH3Cd0.875Pb0.125I3 increase averagely 3.54 times in the visible light spectrum and the latter can absorb much more solar energy in infrared range than the former. The CH3NH3Cd0.875Pb0.125I3 compound is exceptional candidates of photovoltaic materials.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: Perovskite Materials and Applications · Solid-state spectroscopy and crystallography · Chalcogenide Semiconductor Thin Films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Kunming University of Science and Technology 1 City College, , Kunming 650051, People’s Republic of China
Kunming University of Science and Technology 2 Faculty of Materials Science and Engineering, , Kunming 650093, People’s Republic of China
Harvard University 3 School of Engineering and Applied Sciences, , Cambridge, Massachusetts 02138, USA
Funding
foundation of open-project in National Laboratory of Solid State Microstructures in Nanjing University of China · research startup project for introduced talent in Kunming University of Science and Technology of China · National Natural Science Foundation of China
References (41)
Show source-provided references
1. Organic-inorganic hybrid materials as semiconducting channels in thin-film field-effect transistors10.1126/science.286.5441.945 ↗
2. Organometal halide perovskites as visible-light sensitizers for photovoltaic cells10.1021/ja809598r ↗
3. 6.5% efficient perovskite quantum-dot-sensitized solar cell10.1039/c1nr10867k ↗
4. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites10.1126/science.1228604 ↗
5. Lead iodide perovskite sensitized all-solid-state submicron thin film mesoscopic solar cell with efficiency exceeding 9%10.1038/srep00591 ↗
6. Efficient inorganic-organic hybrid heterojunction solar cells containing perovskite compound and polymeric hole conductors10.1038/nphoton.2013.80 ↗
7. Electron-hole diffusion lengths exceeding 1 micrometer in an organometal trihalide perovskite absorber10.1126/science.1243982 ↗
8. Long-range balanced electron- and hole-transport lengths in organic-inorganic CH3NH3PbI310.1126/science.1243167 ↗
9. Efficient planar heterojunction perovskite solar cells by vapour deposition10.1038/nature12509 ↗
10. Mechanical properties of hybrid organic-inorganic CH3NH3BX3 (B = Sn, Pb; X = Br, I) perovskites for solar cell absorbers10.1063/1.4885256 ↗
11. Crystal structures, optical properties, and effective mass tensors of CH3NH3PbX3 (X = I and Br) phases predicted from HSE0610.1021/jz500480m ↗
12. Cation role in structural and electronic properties of 3D organic-inorganic halide perovskites: A DFT analysis10.1021/jp504479c ↗
13. Small photocarrier effective masses featuring ambipolar transport in methylammonium lead iodide perovskite: A density functional analysis10.1021/jz4023865 ↗
14. Principles of chemical bonding and band gap engineering in hybrid organic-inorganic halide perovskites10.1021/jp512420b ↗
15. Hybrid perovskites for photovoltaics: Insights from first principles10.1103/PhysRevB.89.125203 ↗
16. Radiative recombination and photoconversion of methylammonium lead iodide perovskite by first principles: Properties of an inorganic semiconductor within a hybrid body10.1021/jp507430x ↗
17. GW quasiparticle band gap of the hybrid organic-inorganic perovskite CH3NH3PbI3: Effect of spin-orbit interaction, semicore electrons, and self-consistency10.1103/PhysRevB.90.245145 ↗
18. Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 perovskites for solar cell applications10.1038/srep04467 ↗
19. Importance of spin-orbit coupling in hybrid organic/inorganic perovskites for photovoltaic applications10.1021/jz401532q ↗
20. Recent progress on hole-transporting materials for emerging organometal halide perovskite solar cells10.1002/aenm.201500213 ↗
21. Perovskite-based solar cells: Impact of morphology and device architecture on device performance10.1039/C4TA05226A ↗
22. One-step, solution-processed formamidinium lead trihalide (FAPbl((3-x))Cl(x)) for mesoscopic perovskite-polymer solar cells10.1039/C4CP02113D ↗
23. Mixed-organic-cation perovskite photovoltaics for enhanced solar-light harvesting10.1002/anie.201309361 ↗
24. Cesium-doped methylammonium lead iodide perovskite light absorber for hybrid solar cells10.1016/j.nanoen.2014.04.017 ↗
25. A hole-conductor-free, fully printable mesoscopic perovskite solar cell with high stability10.1126/science.1254763 ↗
26. Lead-free organic-inorganic tin halide perovskites for photovoltaic applications10.1039/c4ee01076k ↗
27. Chemical management for colorful, efficient, and stable inorganic-organic hybrid nanostructured solar cells10.1021/nl400349b ↗
28. Interface engineering of highly efficient perovskite solar cells10.1126/science.1254050 ↗
29. Lead-free solid-state organic-inorganic halide perovskite solar cells10.1038/nphoton.2014.82 ↗
30. CH3NH3SnxPb(1-x)I3 perovskite solar cells covering up to 1060 nm10.1021/jz5002117 ↗
31. Solid-state principles applied to organic-inorganic perovskites: New tricks for an old dog10.1039/C4SC02211D ↗
32. The renaissance of halide perovskites and their evolution as emerging semiconductors10.1021/acs.accounts.5b00229 ↗
33. Lead replacement in CH3NH3PbI3 perovskites10.1002/aelm.201500089 ↗
34. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
35. First-principles simulation: Ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
36. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
37. Benchmark study for the application of density functional theory to the prediction of octahedral tilting in perovskites10.1103/PhysRevB.86.144107 ↗
38. Comment on ‘Generalized gradient approximation made simple’ - Reply10.1103/PhysRevLett.80.891 ↗
39. Generalized norm-conserving pseudopotentials10.1103/physrevb.40.2980 ↗
40. Superior photovoltaic properties of lead halide perovskites: insights from first-principles theory10.1021/jp512077m ↗
41. First-principles modeling of mixed halide organometal perovskites for photovoltaic applications10.1021/jp4048659 ↗