ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

The efficiency of n- and p-type doping silicon carbide nanocage toward (NO₂, SO₂, and NH₃) gases

Kamal A. Soliman and S. Abdel Aal

Department of Chemistry, Faculty of Science, Benha University, Benha, Egypt

E-mail: kamal.soliman@fsc.bu.edu.eg

Received: 2 December 2021  Accepted: 16 March 2022

Abstract:

The sensitivity of pristine silicon carbide nanocage Si₁₂C₁₂ and their doping with n-type (Si_P–Si₁₁C₁₂) and p-type (C_B–Si₁₂C₁₁) were investigated for NO₂, SO₂, and NH₃ gases using density functional theory (DFT). The reactivity of nanocages was examined through adsorption energy, charge transfer, the density of states (DOS), thermodynamic parameters, frontier molecular orbitals, molecular electrostatic potential, and nonlinear optical properties. The results revealed that doping with p-type has excellent sensitivity for SO₂, NO₂, and NH₃ gases compared with pristine and n-type doped nanocages.

Keywords: DFT; Si12C12; n- and p-type doped Si12C12; Thermodynamic parameters; DOS; Nonlinear optical properties

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-022-02183-3

Chemical Papers 76 (8) 4835–4853 (2022)