Berlin 2024 – scientific programme
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AKE: Arbeitskreis Energie
AKE 1: Innovative Energy Transformation Concepts
AKE 1.3: Talk
Monday, March 18, 2024, 15:45–16:00, TC 006
Photovoltaic efficiency of transition metal dichalcogenides thin films by ab initio excited-state methods — Enesio Marinho Jr1, Cesar Villegas2, Pedro Venezuela3, and •Alexandre Rocha4 — 1Departamento de Física e Química, Universidade Estadual Paulista (UNESP), Av. Brasil, 56, Ilha Solteira, 15385-007 São Paulo, Brazil. — 2Departamento de Ciencias, Universidad Privada del Norte, Lima 15434, Peru — 3Instituto de Física, Universidade Federal Fluminense (UFF), Av. Gal. Milton Tavares de Souza, s/n, 24210-346 Niterói, Rio de Janeiro, Brazil. — 4Instituto de Física Teórica, Universidade Estadual Paulista (UNESP)
Transition metal dichalcogenides (TMDCs) have garnered significant interest in optoelectronics, owing to their scalability and thickness-dependent electronic and optical properties. In particular, thin films of TMDCs could be used in novel photovoltaic devices. In this work, we employ ab initio many-body perturbation theory within GW-BSE approach to accurately compute the optoelectronic properties of thin films of 2H-TMDCs composed of Mo, W, S, and Se.
Subsequently, we evaluate their photovoltaic performance including exciton recombination effects, and show this is a key ingredient. We obtain efficiencies of up to 29 % for a 100-nm thick film of WSe2, thus providing an upper limit. We also include other phenomenological recombination mechanisms that could be present in current samples. This slightly reduces efficiencies, indicating that even with current synthesis technologies, there is still potential for further enhancement of TMDCs performance in photovoltaic applications.