TY - JOUR
T1 - Prediction of optoelectronic features and efficiency for CuMX2 (M=Ga, In; X=S, Se) semiconductors using mbj+U approximation
AU - Bikerouin, M.
AU - Balli, M.
AU - Correa, J. D.
AU - Mora-Ramos, M. E.
N1 - Funding Information:
M. Bikerouin and M. Balli acknowledge funding by the International University of Rabat. The authors would like to thank Prof. M. Bakhouya the head of LERMA Lab and Prof. H. Essadiqi for their support and for making possible the calculation by providing computational resources.
Publisher Copyright:
© 2021 Korean Physical Society
PY - 2021/12
Y1 - 2021/12
N2 - The optoelectronic properties of a selected group of Cu-III-VI2 chalcopyrites-based materials are deeply investigated by using the modified Becke-Johnson (mBJ) potential, combined with DFT + U approach. The obtained results are further used to calculate these materials’ theoretical efficiency limit for solar cell applications. The bandgap findings indicate a reliable ±0.2 eV agreement. After evaluating the electronic and optical properties, the spectroscopic limited maximum efficiency (SLME) model was used as a metric for the screening. Besides the bandgap value considered in the Shockley–Queisser model, the SLME requires that the absorption spectra, the radiative recombination losses, and the absorber layer thickness must be considered to adequately calculate the efficiency of considered cells. Our findings unveil that some candidates, such as CuInS2, where an SLME of 30.25% is achieved at a film width of 500 nm can be classified in the category of materials with higher power conversion efficiency.
AB - The optoelectronic properties of a selected group of Cu-III-VI2 chalcopyrites-based materials are deeply investigated by using the modified Becke-Johnson (mBJ) potential, combined with DFT + U approach. The obtained results are further used to calculate these materials’ theoretical efficiency limit for solar cell applications. The bandgap findings indicate a reliable ±0.2 eV agreement. After evaluating the electronic and optical properties, the spectroscopic limited maximum efficiency (SLME) model was used as a metric for the screening. Besides the bandgap value considered in the Shockley–Queisser model, the SLME requires that the absorption spectra, the radiative recombination losses, and the absorber layer thickness must be considered to adequately calculate the efficiency of considered cells. Our findings unveil that some candidates, such as CuInS2, where an SLME of 30.25% is achieved at a film width of 500 nm can be classified in the category of materials with higher power conversion efficiency.
KW - Chalcopyrite
KW - First-principles calculations
KW - FP-LAPW
KW - Optoelectronic properties
KW - Solar cell performance
UR - http://www.scopus.com/inward/record.url?scp=85115748171&partnerID=8YFLogxK
U2 - 10.1016/j.cap.2021.09.010
DO - 10.1016/j.cap.2021.09.010
M3 - Artículo
AN - SCOPUS:85115748171
SN - 1567-1739
VL - 32
SP - 11
EP - 23
JO - Current Applied Physics
JF - Current Applied Physics
ER -