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Transition metal dichalcogenides (TMDCs) have garnered significant interestin optoelectronics, owing to their scalability and thickness-dependentelectrical and optical properties. In particular, thin films of TMDCs could beused in photovoltaic devices. In this work, we employ $ab$ $initio$ many-bodyperturbation theory within $G_0W_0$-BSE approach to accurately compute theoptoelectronic properties of thin films of 2H-TMDCs composed of Mo, W, S, andSe. Subsequently, we evaluate their photovoltaic performance including excitonrecombination effects, and show this is a key ingredient. We obtainefficiencies of up to 29\% for a 200-nm thick film of \ce{WSe2}, thus providingan upper limit. We also include other \textcolor{black}{phenomenological}recombination mechanisms that could be present in current samples. Thisslightly reduces efficiencies, indicating that even with current synthesistechnologies, there is still potential for further enhancement of TMDCs'performance in photovoltaic applications.

Photovoltaic efficiency of transition metal dichalcogenides thin films by ab initio excited-state methods