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How Much N-Doping Can Graphene Sustain?
Zhiming Shi1,2, Alex Kutana2, Boris I Yakobson2,3
1†The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
The Journal of Physical Chemistry Letters
|August 12, 2015
Summary
This study explores stable two-dimensional carbon-nitrogen alloys for advanced devices. Researchers found that stable hexagonal lattices exist only up to 33.3% nitrogen concentration.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Doped, substituted, or alloyed graphene shows promise for nanomechanical and optoelectronic devices.
- Binary two-dimensional (2D) alloys of carbon and nitrogen (C(1-x)N(x)) are of interest for tunable electronic properties.
Purpose of the Study:
- To investigate the thermal stability and electronic properties of 2D C(1-x)N(x) alloys.
- To determine the maximum achievable nitrogen concentration (x) for a stable hexagonal lattice.
Main Methods:
- Density Functional Theory (DFT)
- Density Functional Tight Binding (DFTB)
- Cluster Expansion (CE)
- Phonon and Molecular Dynamics (MD) calculations
Main Results:
- The stability range of C(1-x)N(x) alloys begins from graphene and ends before pure nitrogen.
- Phonon and molecular dynamics predict a stability switchover between x = 1/3 (33.3%) and x = 3/8 (37.5%).
- Stable hexagonal lattice 2D CN alloys cannot exist at N concentrations of x = 3/8 (37.5%) and higher.
Conclusions:
- A critical nitrogen concentration limit exists for stable 2D hexagonal CN alloys.
- The highest achievable nitrogen concentration for stable alloys is below 37.5%.
