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

Abstract

The success of recently discovered absorber materials for photovoltaic applications has been generating an increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band gap energy. In this work, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonrradiative efficiency limits and the respective optimal thickness in the high mobility limit. We compare our model to the widely applied selection metric by Yu and Zunger [Phys Rev Lett 108, 068701 (2012)] with respect to their dependency on thickness, internal luminescence quantum efficiency and refractive index. Finally the model is applied to complex refractive indices calculated via electronic structure theory.2

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