Abstract
In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications.
Original language | English |
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Article number | 3111 |
Journal | Nanomaterials |
Volume | 13 |
Issue number | 24 |
DOIs | |
State | Published - Dec 2023 |
Funding
This work was supported by the U.S. Department of Energy (DOE), Office of Science, National Quantum Information Science Research Centers, and Quantum Science Center (S.-H.K.) and by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Materials Sciences and Engineering Division (M.Y.). This research used resources from the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract No. DE-AC05-00OR22725 and resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract No. DE-AC02-05CH11231 using NERSC award BES-ERCAP0024568. This research was supported by the 2023 BK21 FOUR Program of Pusan National University (J.M.O.). This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. RS-2023-00210295) (J.M.O.). This research was supported by Learning & Academic Research Institution for Master’s·Ph.D. Students and Postdocs (LAMP) Program of the National Research Foundation of Korea (NRF) grant funded by the Ministry of Education (No. RS-2023-00301938) (J.M.O). This work was supported by the National Research Foundation of Korea (NRF) (NRF-2022R1F1A1072330) (S.Y.). This research was supported by the Gachon University research fund (GCU-2021-1034) (S.Y.).
Keywords
- computational material design
- delafossite oxides
- photovoltaic absorber