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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 (SiP–Si11C12) and p-type (CB–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)

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