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A computational study on tuning the field emission and electronic properties of BN nanocones by impurity atom doping

Ahmadi, S. (Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran ) ; Delir Kheirollahi Nezhad, P. (Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran ) ; Hosseinian, A. (Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran ) ; Vessally, E. (Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran ) ;
  • 초록  

    Abstract We have inspected the effect of substituting a boron or nitrogen atom of a BN nanocone (BNNC) by two impurity atoms with lower and higher atomic numbers based on the density functional theory calculations. Our results explain the experimental observations in a molecular level. Orbital and partial density of states analyses show that the doping processes increase the electrical conductivity by creating new states within the gap of BNNC as follows: Be B > O N > C B > C N . The electron emission current from the surface of BNNC is improved after the C B and Be B dopings, and it is decreased by C N and O N dopings. The Be B and C N dopings make the BNNC a p -type semiconductor and the C B and O N dopings make it an n -type one in good agreement with the experimental results. The O N and Be B doping processes are suggested for the field emission current, and electrical conductivity enhancement, respectively. Highlights Replacing a B or N atom of a BN nanocone by Be, C, and O atoms is studied by DFT. All doping processes increase the electrical conductivity. Emitted electron current density increases after the C B and Be B dopings. Emitted electron current density increases after by C N and O N dopings. The Be B and C N dopings make the BN nanocone a p -type semiconductor.


  • 주제어

    Boron nitride .   Density functional theory .   Field emission .   Electronic properties.  

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