Zhenkun Yuan1,Diana Dahliah2,3,Muhammad Hasan4,5,Gideon Kassa1,Andrew Pike1,Romain Claes2,Cierra Chandler6,Sita Dugu7,Shaham Quadir7,Yihuang Xiong1,Victoria Kyveryga4,5,Philip Yox4,5,Gian-Marco Rignanese2,Sage Bauers7,Andriy Zakutayev7,Ismaila Dabo6,David Fenning8,Jifeng Liu1,Kirill Kovnir4,5,Geoffroy Hautier1
Dartmouth College1,UCLouvain2,An-Najah National University3,Iowa State University4,Ames Laboratory5,The Pennsylvania State University6,National Renewable Energy Laboratory7,University of California, San Diego8
Zhenkun Yuan1,Diana Dahliah2,3,Muhammad Hasan4,5,Gideon Kassa1,Andrew Pike1,Romain Claes2,Cierra Chandler6,Sita Dugu7,Shaham Quadir7,Yihuang Xiong1,Victoria Kyveryga4,5,Philip Yox4,5,Gian-Marco Rignanese2,Sage Bauers7,Andriy Zakutayev7,Ismaila Dabo6,David Fenning8,Jifeng Liu1,Kirill Kovnir4,5,Geoffroy Hautier1
Dartmouth College1,UCLouvain2,An-Najah National University3,Iowa State University4,Ames Laboratory5,The Pennsylvania State University6,National Renewable Energy Laboratory7,University of California, San Diego8
With the rapid rising of halide perovskites for photovoltaic applications, defect tolerance has emerged as a critical factor in assessing the efficiency potential of photovoltaic materials. Indeed, one of the most detrimental processes in solar cells is the recombination of photogenerated carriers mediated by deep defect levels. The question remains how to discover defect-tolerant materials? Here, we present a high-throughput computational workflow to search for new solar absorbers taking into account defect tolerance as a screening parameter. We apply this high-throughput workflow to a very large data set of materials in the Materials Project across various chemistries. We identify a few interesting candidates and especially a new family of ternary phosphides with extremely promising properties. We show that these phosphides show very attractive defect tolerance highlighted by extensive defect computations including nonradiative recombination. We will discuss the origin of these favorable defects and report on promising experimental results on the synthesis and characterization of this new family of solar absorbers.