β-CuGaO2 as a Strong Candidate Material for Efficient Ferroelectric Photovoltaics
Source abstract
Abstract
We propose a recently discovered material, namely, β-CuGaO 2 [T. Omata et al., J. Am. Chem. Soc. 2014, 136, 3378] as a strong candidate material for efficient ferroelectric photovoltaics (FPVs). According to first-principles predictions exploiting hybrid density functional, β-CuGaO 2 is ferroelectric with a remarkably large remanent polarization of 83.80 μC/cm 2, even exceeding that of the prototypic FPV material, BiFeO 3 . Quantitative theoretical analysis further indicates the asymmetric Ga 3d z 2 –O 2p z hybridization as the origin of the Pna 2 1 ferroelectricity. In addition to the large displacive polarization, unusually small band gap (1.47 eV) and resultantly strong optical absorptions additionally differentiate β-CuGaO 2 from conventional ferroelectrics; this material is expected to overcome critical limitations of currently available FPVs.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Ga2O3 and related materials · Multiferroics and related materials · ZnO doping and properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Materials Science and Engineering and Division of Advanced Materials Science, Pohang University of Science and Technology (POSTECH), Pohang 37673, Republic of Korea
Center for New Functional Materials Metrology, Korea Research Institute of Standards and Science (KRISS), Daejeon 34113, Republic of Korea
Computational Science Research Center, Korea Institute of Science and Technology (KIST), Seoul 02792, Republic of Korea
School of Chemistry and Physics, St. Andrews University, St. Andrews KY16 9AJ, Scotland, United Kingdom
Funding
National Research Foundation of Korea · Korea Research Institute of Standards and Science · Korea Institute of Science and Technology
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