First-principles computation of charge-carrier recombination coefficients in optoelectronic materials

Charge-carrier recombination plays a decisive role in determining the efficiency of optoelectronic materials and devices, but their accurate experimental measurements and interpretation are challenging. In this context, first-principles computation of charge-carrier recombination coefficients is particularly useful. It allows not only rigorous computation of the recombination rates, but also intuitive interpretation of the microscopic recombination mechanisms from the electronic structure point of view. In recent years, we have developed a full set of first-principles approaches to compute the coefficients of different types of recombination processes. These methods are applied to technologically very important optoelectronic materials such as halide perovskites, which yield critical insights into the loss mechanisms and potential strategies for improved materials design.