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High mobility in α-phosphorene isostructures with low deformation potential
Ruhao Fang1, Xiangyuan Cui2, Catherine Stampfl1
1School of Physics, The University of Sydney, New South Wales 2006, Australia. rongkun.zheng@sydney.edu.au and Nano Institute, The University of Sydney, New South Wales 2006, Australia.
Physical Chemistry Chemical Physics : PCCP
|January 11, 2020
Summary
Exceptionally low deformation potential in 2D materials like phosphorene is key to high carrier mobility. New isostructures show comparable or superior electron mobility, offering routes to advanced electronic materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- High carrier mobility is crucial for advanced electronic devices.
- α-phosphorene exhibits high carrier mobility attributed to its low deformation potential and unique structure.
- Understanding structure-property relationships is vital for designing new materials.
Purpose of the Study:
- To systematically investigate the carrier mobility of ten α-phosphorene isostructures using first-principles calculations.
- To identify key parameters influencing carrier mobility in these 2D materials.
- To explore the correlation between deformation potential and carrier mobility.
Main Methods:
- First-principles density functional theory (DFT) calculations.
- Calculation of three key parameters determining carrier mobility.
- Analysis of structural properties and their impact on electronic behavior.
Main Results:
- Several α-phosphorene isostructures (α-PAs, α-PCH, α-AsCH) exhibit electron mobility comparable to α-phosphorene.
- α-graphane shows the highest predicted carrier mobility, with a deformation potential two orders of magnitude lower than others.
- Low deformation potential is linked to reduced charge carrier separation between unit cells.
Conclusions:
- Deformation potential is a critical factor for achieving high carrier mobility in 2D materials.
- Engineering the deformation potential offers a viable strategy for developing novel high-mobility materials.
- The findings provide insights into designing next-generation electronic materials based on phosphorene analogues.
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