Journal
CHEMISTRY OF MATERIALS
Volume 29, Issue 17, Pages 7596-7603Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.7b03141
Keywords
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Funding
- National Research Foundation (NRF) of Korea [2016R 1D1A1B 03933253]
- institutional project of KRISS [KRISS-2017-17011067]
- KIST [2E26940]
- KISTI [KSC-2015-C2-033]
- Ministry of Science & ICT (MSIT), Republic of Korea [2E26940] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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We propose a recently discovered material, namely, beta-CuGaO2 [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, beta-CuGaO2 is ferroelectric with a remarkably large remanent polarization of 83.80 mu C/cm(2), even exceeding that of the prototypic FPV material, BiFeO3. Quantitative theoretical analysis further indicates the asymmetric Ga 3d(z)(2)-O 2p(z) hybridization as the origin of the Pna2(1) ferroelectricity. In addition to the large displacive polarization, unusually small band gap (1.47 eV) and resultantly strong optical absorptions additionally differentiate beta-CuGaO2 from conventional ferroelectrics; this material is expected to overcome critical limitations of currently available FPVs.
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