Details

Autor(en) / Beteiligte

• Jia, Yinglu
• Zhao, Min
• Gou, Gaoyang
• Xiao Cheng Zeng
• Li, Ju

Titel

Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

Ist Teil von

• Nanoscale horizons, 2019-09, Vol.4 (5), p.1113-1123

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2019

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Two-dimensional (2D) ferroelectric (FE) materials displaying spontaneous polarizations are promising candidates for miniaturized electronic and memory devices. However, stable FE orderings are only found in a small number of 2D materials by experiment so far. In the current work, based on high-throughput screening of a 2D van der Waals layered materials database and first-principles calculations, we demonstrate niobium oxide dihalides NbOX2 (X = Cl, Br and I), a group of experimentally synthesized yet underexplored van der Waals layered compounds, as a new family of 2D materials that simultaneously exhibit intrinsic in-plane ferroelectricity and antiferroelectricity. Similar to FE perovskite oxides, polar displacement of Nb cations relative to the center of the anion octahedral cage can lead to experimentally measurable FE polarizations up to 27 μC cm−2 in layered NbOX2. The presence of low-lying antiferroelectric (AFE) phases can effectively reduce the energy barrier associated with polarization switching, suggesting switchable ferroelectricity is experimentally achievable. In addition, the mechanism driving FE phase transitions in NbOX2 monolayers around Curie temperature TC is clearly revealed by our finite-temperature simulations. NbOCl2 monolayer is predicted to be a stable ferroelectric with TC above room temperature. Moreover, application of NbOBr2 and NbOI2 monolayers as 2D dielectric capacitors is further developed, where electrostatic energy storage of nearly 100% efficiency can be achieved in the 2D single-layer regime.