Song, Seungwoo Kim, Donghun Jang, Hyun Myung Yeo, Byung Chul Han, Sang Soo Kim, Chang Soo Scott, James F. 2024-01-20T00:32:57Z 2024-01-20T00:32:57Z 2021-09-04 2017-09-12 0897-4756 https://pubs.kist.re.kr/handle/201004/122292 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. English AMER CHEMICAL SOC GAP OXIDE SEMICONDUCTOR OPTICAL-PROPERTIES BAND-GAP HEXAGONAL FERROELECTRICITY LITHIUM-NIOBATE EFFECTIVE-MASS THIN ABSORPTION 1ST-PRINCIPLES POLARIZATION beta-CuGaO2 as a Strong Candidate Material for Efficient Ferroelectric Photovoltaics Article 10.1021/acs.chemmater.7b03141 1 CHEMISTRY OF MATERIALS, v.29, no.17, pp.7596 - 7603 CHEMISTRY OF MATERIALS 29 17 7596 7603 scie scopus 000410868600065 2-s2.0-85029280672 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article GAP OXIDE SEMICONDUCTOR OPTICAL-PROPERTIES BAND-GAP HEXAGONAL FERROELECTRICITY LITHIUM-NIOBATE EFFECTIVE-MASS THIN ABSORPTION 1ST-PRINCIPLES POLARIZATION Ferroelectrics Photovoltaics Density functional theory