Anisotropic Carrier Mobility and Spectral Fingerprints of Two- Dimensional γ‑Phosphorus Carbide with Antisite Defects
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Date
2023Author
Katin, Konstantin P.Maslov, Mikhail M.
Nikitenko, Vladimir R.
Kochaev, Alexey I.
Kaya,Savaş
Prezhdo, Oleg V.
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We apply density functional theory to study carrier mobility in a γ-phosphorus
carbide monolayer. Although previous calculations predicted high and anisotropic mobility in
this material, we show that the mobility can be significantly influenced by common antisite
defects. We demonstrate that at equilibrium concentrations defects do not inhibit carrier
mobility up to temperatures of 1000 K. However, defects can change the mobility at high
nonequilibrium concentrations of about 10−4 to 10−2 defects per atom. At the low end of this
concentration range, defects act as traps for charge carriers and inhibit their mobility. At the
high end of this range, defects change the effective carrier masses and deformation potentials,
and they can lead to both an increase and a decrease in mobility. We also report the Raman
and IR spectra associated with antisite defects. We predict new vibrational modes and shifts of
the existing modes due to the defects.