Jian-gong Cui, Xia Zhang, Yong-qing Huang, Xiao-min Ren. Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 685-689. doi: 10.1063/1674-0068/27/06/685-689
Citation: Jian-gong Cui, Xia Zhang, Yong-qing Huang, Xiao-min Ren. Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 685-689. doi: 10.1063/1674-0068/27/06/685-689

Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires

doi: 10.1063/1674-0068/27/06/685-689
  • Received Date: 2014-07-08
  • We have investigated the effect of surface dangling bonds and molecular passivation on the doping of GaAs nanowires by first-principles calculations. Results show that the positively charged surface dangling bond on Ga atom is the most stable defect for both ultrathin and large size GaAs nanowires. It can form the trap centers of holes and then prefer to capture the holes from p-type doping. Thus it could obviously reduce the efficiency of the p-type doping. We also found that the NO2 molecule is electronegative enough to capture the unpaired electrons of surface dangling bonds, which is an ideal passivation material for the Zn-doped GaAs nanowires.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires

doi: 10.1063/1674-0068/27/06/685-689

Abstract: We have investigated the effect of surface dangling bonds and molecular passivation on the doping of GaAs nanowires by first-principles calculations. Results show that the positively charged surface dangling bond on Ga atom is the most stable defect for both ultrathin and large size GaAs nanowires. It can form the trap centers of holes and then prefer to capture the holes from p-type doping. Thus it could obviously reduce the efficiency of the p-type doping. We also found that the NO2 molecule is electronegative enough to capture the unpaired electrons of surface dangling bonds, which is an ideal passivation material for the Zn-doped GaAs nanowires.

Jian-gong Cui, Xia Zhang, Yong-qing Huang, Xiao-min Ren. Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 685-689. doi: 10.1063/1674-0068/27/06/685-689
Citation: Jian-gong Cui, Xia Zhang, Yong-qing Huang, Xiao-min Ren. Effect of Surface Dangling Bonds and Molecular Passivation on Doped GaAs Nanowires[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 685-689. doi: 10.1063/1674-0068/27/06/685-689

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