Anisotropic Carrier Mobility and Spectral Fingerprints of Two-Dimensional γ-Phosphorus Carbide with Antisite Defects

Katin K. P., Maslov M. M., Nikitenko V. R., Kochaev A. I., KAYA S., Prezhdo O. V.

Journal of Physical Chemistry Letters, cilt.14, sa.1, ss.214-220, 2023 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 1
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1021/acs.jpclett.2c03297
  • Dergi Adı: Journal of Physical Chemistry Letters
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, EMBASE, MEDLINE
  • Sayfa Sayıları: ss.214-220
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

© 2022 American Chemical Society.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.