In-depth understanding of the promising photovoltaic performance for the intriguing Na2Cu4Z3 (Z = S and Se) chalcogenide

Recently, novel ternary chalcogenide (TCG) Na2Cu4Z3 (Z = S and Se) has emerged as a promising candidate for a light-absorber in photovoltaic applications, but its optoelectronic and lattice dynamics properties remain not fully understood. We report a first-principles study on intriguing photovoltaic properties for the novel type of Na2Cu4Z3 TCG. Many-body perturbation theory, momentum relaxation time approach, and self-consistent phonon theory present an accurate description of optoelectronic, excitonic, charge carrier, and lattice transport properties. This work highlights a deep insight into the promising photovoltaic performance of the novel Na2Cu4Z3-type chalcogenide in comparison with the well-known ABZ2-type ones.