Back to Search
Start Over
Photovoltaic properties of all-inorganic lead-free perovskite Cs2PdBr6: A first-principles study
- Source :
- AIP Advances, Vol 10, Iss 11, Pp 115203-115203-8 (2020)
- Publication Year :
- 2020
- Publisher :
- AIP Publishing LLC, 2020.
-
Abstract
- Lead halide perovskite has shown amazing optoelectronic performance, while the issues of its toxicity and the thermal instability remain to be intractable. Recently, lead-free halide perovskite Cs2PdBr6 as a narrow bandgap semiconductor with long-term stability has attracted great attention. Herein, through performing first-principles calculations, we find that (i) Cs2PdBr6 has a quasi-direct bandgap with an indirect bandgap of 1.71 eV and a 20 meV smaller direct bandgap. The bandgap increases when the lattice constant enlarges, which is opposite to that of the traditional zincblende semiconductors. (ii) Band offsets between Cs2PdBr6 and popular perovskites indicate that Cs2PdBr6 is more difficult to be doped p-type according to the doping limit rule. The commonly used electron transport materials such as TiO2, SnO2, ZnO, and C60 can also be suitable for Cs2PdBr6 solar cell devices, but the commonly used hole transport materials with a lower highest occupied molecular orbital is an alternative. (iii) Cs2PdBr6 is shown to be difficult to be intrinsic p-type. The electric conductivity would not be too high due to the charge compensation of the defects if there is no suitable external doping. Since the Pd poor and Br rich condition can suppress the formation of the defects with deep levels, this condition is proposed to synthesize Cs2PdBr6 as a solar cell absorber.
- Subjects :
- 010302 applied physics
Materials science
Band gap
business.industry
Doping
General Physics and Astronomy
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
lcsh:QC1-999
law.invention
Lattice constant
Semiconductor
law
Electrical resistivity and conductivity
0103 physical sciences
Solar cell
Optoelectronics
Direct and indirect band gaps
0210 nano-technology
business
lcsh:Physics
Perovskite (structure)
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 10
- Issue :
- 11
- Database :
- OpenAIRE
- Journal :
- AIP Advances
- Accession number :
- edsair.doi.dedup.....38af281c48cb2daf6a91bad86b1571ce