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Intrinsic defects in B-site columnar-ordered halide double perovskites Cs2AgPdBr5.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 12/28/2023, Vol. 25 Issue 48, p33169-33174, 6p
- Publication Year :
- 2023
-
Abstract
- Cs<subscript>2</subscript>AgPdBr<subscript>5</subscript> is a new type of double perovskite with one-dimensional electronic dimensionality, which is expected to be a promising candidate of photovoltaic materials. Considering that defects usually exist in real materials, in this study, we investigate the intrinsic defect properties of Cs<subscript>2</subscript>AgPdBr<subscript>5</subscript> from first principles. First, the phase diagram of Cs<subscript>2</subscript>AgPdBr<subscript>5</subscript> is calculated. It turns out that its thermodynamic stable region is small, suggesting that the growth conditions should be carefully controlled to obtain high-quality samples. By systematically investigating the Fermi-level pinning behavior, we find that p-type Cs<subscript>2</subscript>AgPdBr<subscript>5</subscript> can be obtained at an Ag-poor condition. At the same time, Pd <superscript>2+</superscript><subscript>i</subscript> and Pd <superscript>1+</superscript><subscript>Ag</subscript> are the only two deep-level recombination centers at 300 K. Therefore, if possible, the amount of palladium should be relatively small in the synthesis process. Our study provides guidance to obtain high-performance Cs<subscript>2</subscript>AgPdBr<subscript>5</subscript> materials for photovoltaic applications. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 25
- Issue :
- 48
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 174894735
- Full Text :
- https://doi.org/10.1039/d3cp04875f