期刊
NANO ENERGY
卷 22, 期 -, 页码 507-513出版社
ELSEVIER
DOI: 10.1016/j.nanoen.2016.02.036
关键词
Perovskite solar cells; Ferroelectric photovoltaics; First-principles calculations; Direct-bandgap optical absorption; Hybrid improper ferroelectrics
类别
资金
- National Basic Research Program of China [2012CB619402]
- National Science Foundation of China [11574244]
- Program for Innovative Research Team in University of Ministry of Education of China [IRT13034]
- NSF [DMR-1410636]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1410636] Funding Source: National Science Foundation
Perovskite ferroelectric materials exhibit the novel ferroelectric photovoltaic effect, where photon-excited electron-hole pairs can be separated by ferroelectric polarization. Especially, semiconducting ferroelectric materials with small band gaps (E-g) have been extensively studied for applications in solar energy conversion. Traditional route for creating semiconducting ferroelectrics requires cation doping, where E-g of the insulating perovskite ferroelectric oxides are reduced via substitution of certain cations. But cation doping tends to reduce the carrier mobility due to the scattering, and usually lead to poor photovoltaic efficiency. In the present work, based on first-principles calculations, we propose and demonstrate a new strategy for designing stoichiometric semiconducting perovskite ferroelectric materials. Specifically, we choose the parent non-polar semiconducting perovskite sulfides ABS(3) with Pnma symmetry, and turn them into ferroelectric Ruddlesden-Popper A(3)B(2)S(7) perovskites with spontaneous polarizations. Our predicted Ruddlesden-Popper Ca3Zr2S7 and other derived compounds exhibit the room temperature stable ferroelectricity, small band gaps (E-g < 2.2 eV) suitable for the absorption of visible light, and large visible-light absorption exceeding that of Si. (C) 2016 The Authors. Published by Elsevier Ltd.
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