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Two-dimensional CaFCl: ultra-wide bandgap, strong interlayer quantum confinement, and n-type doping
Xiao-Juan Ye1, Zhen-Xue Zhu1, Lan Meng1
1College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China. csliu@njupt.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|July 18, 2020
Summary
Two-dimensional (2D) ultra-wide bandgap (UWBG) semiconductor CaFCl is exfoliated and stable at high temperatures. Its bandgap is tunable, and it shows potential for n-doping and UV optoelectronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) ultra-wide bandgap (UWBG) semiconductors are crucial for advanced electronic and optoelectronic applications.
- CaFCl is investigated as a potential candidate for UWBG materials.
Purpose of the Study:
- To investigate the structural, electronic, and optical properties of monolayer and bilayer CaFCl.
- To explore the tunability of CaFCl's bandgap via strain and thickness.
- To assess the potential for n-doping and optoelectronic applications.
Main Methods:
- First-principles calculations were employed to study CaFCl.
- Cleavage energy, bandgap, thermal stability, and optical absorption were calculated.
- The effects of external strain, layer thickness, and molecule adsorption were simulated.
Main Results:
- Monolayer CaFCl exhibits dynamic, thermodynamic, and thermal stability up to 2200 K.
- A direct bandgap of 6.62 eV was observed for monolayer CaFCl, tunable by strain and thickness.
- Adsorption of tetrathiafulvalene (TTF) molecules and an electric field enabled effective n-doping.
Conclusions:
- CaFCl is a promising 2D UWBG semiconductor with tunable properties.
- Its stability and electronic characteristics make it suitable for high-temperature and flexible nanoelectronic devices.
- Significant optical absorption in the UV range suggests potential for optoelectronic applications.
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