期刊
ACS ENERGY LETTERS
卷 1, 期 5, 页码 949-955出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsenergylett.6b00471
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资金
- EPSRC [EP/L000202, EP/K016288/1, EP/L017792/1, EP/M009580/1]
- SUPERSOLAR Solar Energy Hub [EP/J017361/1, EP/N01572X/1]
- ERC [277757]
- EPSRC [EP/L017792/1, EP/M009580/1, EP/K016288/1, EP/J017361/1, EP/N01572X/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [1492829, EP/K016288/1, EP/L017792/1, EP/M009580/1, EP/N01572X/1, EP/J017361/1] Funding Source: researchfish
The methylammonium lead halides have become champion photoactive semiconductors for solar cell applications; however, issues still remain with respect to chemical instability and potential toxicity. Recently, the Cs2AgBiX6 (X = Cl, Br) double perovskite family has been synthesized and investigated as stable nontoxic replacements. We probe the chemical bonding, physical properties, and cation anti-site disorder of Cs2AgBiX6 and related compounds from first-principles. We demonstrate that the combination of Ag(I) and BOB) leads to the wide indirect band gaps with large carrier effective masses owing to a mismatch in angular momentum of the frontier atomic orbitals. The spectroscopically limited photovoltaic conversion efficiency is less than 10% for X = Cl or Br. This limitation can be overcome by replacing Ag with In or Tit; however, the resulting compounds are predicted to be unstable thermodynamically. The search for nontoxic bismuth perovskites must expand beyond the Cs2AgBiX6 motif.
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