期刊
NANOSCALE
卷 9, 期 24, 页码 8427-8434出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7nr02461d
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资金
- Fundamental Research Funds for the Central Universities
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- NSFC [11134004, 51672126, 51372111]
Using first-principles calculations, we designed a two-dimensional material, monolayer AgBiP2Se6, with the thickness of only 6 angstrom, which exhibited out-plane ferroelectricity. The ground state of the monolayer AgBiP2Se6 was not purely ferroelectric since the out-plane ferroelectricity originated from the compensated ferrielectric state: the off-centering antiparallel displacements of Ag+ and Bi3+ ions. The compensated ferrielectric ordering has superiority on reducing the depolarization field to stabilize the ferroelectricity. Furthermore, together with strong visible-light adsorption and suitable band edge alignments, we proposed the monolayer AgBiP2Se6 as a visible-light photocatalyst for water-splitting as the out-plane polarization could enhance the electron-hole separation. Our results offer a new way to overcome the critical thickness limitation of nanoscale ferroelectrics. The out-plane ferroelectricity in monolayer AgBiP2Se6 has great potential for developing various devices with desirable applications.
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