beta-CuGaO2 as a Strong Candidate Material for Efficient Ferroelectric Photovoltaics
- beta-CuGaO2 as a Strong Candidate Material for Efficient Ferroelectric Photovoltaics
- 한상수; 김동훈; 여병철; Seungwoo Song; Hyun Myung Jang; Chang Soo Kim; James F. Scott
- Ferroelectrics; Photovoltaics; Density functional theory
- Issue Date
- Chemistry of materials
- VOL 29-7603
- We propose a recently discovered material, namely, β-CuGaO2 [T. Omata et al., J. Am. Chem. Soc. 2014, 136, 3378] as a strong candidate material for efficient ferroelectric photovoltaics (FPVs). According to firstprinciples predictions exploiting hybrid density functional, β-CuGaO2 is ferroelectric with a remarkably large remanent polarization of 83.80 μC/cm2, even exceeding that of the prototypic FPV material, BiFeO3. Quantitative theoretical analysis further indicates the asymmetric Ga 3dz2− O 2pz hybridization as the origin of the Pna21 ferroelectricity. In addition to the large displacive polarization, unusually small band gap (1.47 eV) and resultantly strong optical absorptions additionally differentiate β-CuGaO2 from conventional ferroelectrics; this material is expected to overcome critical limitations of currently available FPVs.
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