Sliding ferroelectricity in bilayer honeycomb structures: A first-principles study

Wang, Zhe1,2; Gui, Zhigang1,2,3; Huang, Li1,2

2023-01-24

10.1103/PhysRevB.107.035426

PHYSICAL REVIEW B   Impact Factor & Quartile

2469-9950

2469-9969

The sliding ferroelectricity is engineered by artificially stacking the nonpolar two-dimensional (2D) materials, which greatly broadens the 2D ferroelectrics from very few candidate materials to a large family of 2D materials. However, the electric polarizations are generally small due to the weak van der Waals interlayer interaction. The search for 2D sliding ferroelectrics with large polarization presents an ongoing challenge. Here we systematically investigate the sliding ferroelectricity in the bilayer honeycomb structures of BX (X = P, As, Sb), YN (Y = Al, Ga, In), and ZC (Z = Si, Ge, Sn) based on first-principles calculations. It is shown that the electric polarization decreases with the increase of the interlayer distance, and increases with the difference in electronegativity of the two constituent elements. Such dependence is further corroborated by a simple model. It is interesting to see that GeC can be an ideal sliding ferroelectric material with high polarization and energetically favorable polar stacking. Our results reveal the key factors in determining the electric polarization, which could facilitate the search and design of 2D sliding ferroelectrics with large out-of-plane polarization.

SCI

English

NI Journal Papers

First ; Corresponding

Ministry of Science and Technology of the People's Republic of China[2022YFA1402903] ; National Natural Science Foundation of China[12004160] ; Open Project of Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices[2020B1212060030] ; Shenzhen Science and Technology Program[KQTD20190929173815000] ; Guangdong Innovative and Entrepreneurial Research Team Program[2019ZT08C044] ; Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:000925674700005

AMER PHYSICAL SOC

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China
3.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Guangdong, Peoples R China

Wang, Zhe,Gui, Zhigang,Huang, Li. Sliding ferroelectricity in bilayer honeycomb structures: A first-principles study[J]. PHYSICAL REVIEW B,2023,107(3).

Wang, Zhe,Gui, Zhigang,&Huang, Li.(2023).Sliding ferroelectricity in bilayer honeycomb structures: A first-principles study.PHYSICAL REVIEW B,107(3).

Wang, Zhe,et al."Sliding ferroelectricity in bilayer honeycomb structures: A first-principles study".PHYSICAL REVIEW B 107.3(2023).