Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

In the rapidly evolving field of high-throughput materials screening, compounds are rated according to their potential for use in applications. For photovoltaics, unfortunately, the selection metric that is currently in wide use does not distinguish in a thermodynamically correct way between internal $m\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}e\phantom{\rule{0}{0ex}}r\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}l$ properties and external $d\phantom{\rule{0}{0ex}}e\phantom{\rule{0}{0ex}}v\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}c\phantom{\rule{0}{0ex}}e$ properties. This study suggests a thermodynamically correct selection metric, extending the Shockley-Queisser approach to calculate efficiency limits from intrinsic bulk material properties, which should help to zero in on the truly most promising needles in the haystack of candidates.