Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?
复制标题
DOI：
10.1021/acsenergylett.6b00471
复制
发表时间：
2016-11-11
影响因子：
22
通讯作者：
Scanlon, David O.
中科院分区：
文献类型：
--
作者：
Savory, Christopher N.;Walsh, Aron;Scanlon, David O.
甲基铵卤化铅已成为太阳能电池应用的光活性半导体冠军；然而，关于化学不稳定性和潜在毒性的问题仍然存在。近年来，合成了Cs2AgBiX6 （X = Cl, Br）双钙钛矿家族，并对其作为稳定无毒的替代品进行了研究。从第一性原理探讨了Cs2AgBiX6及其相关化合物的化学键、物理性质和阳离子反位紊乱。我们证明了Ag(I)和Bi（III）的结合导致了较宽的间接带隙和较大的载流子有效质量，这是由于前沿原子轨道角动量的不匹配。对于X = Cl或Br，光谱学限制的光伏转换效率小于10%。这一限制可以通过用In或Tl代替Ag来克服；然而，预测所得化合物在热力学上是不稳定的。寻找无毒的铋钙钛矿必须扩展到Cs2AgBiX6基序之外。
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 Bi(III) 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 Tl; however, the resulting compounds are predicted to be unstable thermodynamically. The search for nontoxic bismuth perovskites must expand beyond the Cs2AgBiX6 motif.
登录
查看更多内容
影响因子：
5.7
作者：
Beal, Rachel E.;Slotcavage, Daniel J.;McGehee, Michael D.
通讯作者：
McGehee, Michael D.
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
5.7
作者：
De Wolf, Stefaan;Holovsky, Jakub;Ballif, Christophe
通讯作者：
Ballif, Christophe
影响因子：
15
作者：
Kojima, Akihiro;Teshima, Kenjiro;Miyasaka, Tsutomu
通讯作者：
Miyasaka, Tsutomu
影响因子：
3.7
作者：
Gajdos, M;Hummer, K;Bechstedt, F
通讯作者：
Bechstedt, F