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Issue 16, 2015
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Functionalization of a GaSe monolayer by vacancy and chemical element doping

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Abstract

Based on first-principles plane-wave calculations, functionalization of the two-dimensional single-layered GaSe structure through vacancy and chemical element doping has been investigated. Our calculations show that the pristine GaSe monolayer, which is normally a non-magnetic, indirect-band-gap semiconductor, can induce net magnetic moments by introduction of Ga mono-vacancy, Ga di-vacancy, and GaSe3 and Ga2Se6 vacancy complexes. Magnetic moments can also be induced by selectively doping specific transition-metal atoms as well as A group atoms. The introduced donor or acceptor states are localized in the band gap, which expands the utilization of the single-layered GaSe in nanoelectronics and spintronics. In spite of the intrinsic p-type character of the two-dimensional GaSe material, substitution of Si for Ga and substitution of Cl for Se exhibit n-type character at relatively low dopant concentrations. These findings will provide useful supplements to the experimental studies on the newly synthesized two-dimensional layered metal monochalcogenides, which allows us to go beyond the current scope that is limited to applications within graphene, BN, and transition-metal dichalcogenide-based nanostructures.

Graphical abstract: Functionalization of a GaSe monolayer by vacancy and chemical element doping

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Publication details

The article was received on 22 Jan 2015, accepted on 13 Mar 2015 and first published on 16 Mar 2015


Article type: Paper
DOI: 10.1039/C5CP00397K
Citation: Phys. Chem. Chem. Phys., 2015,17, 10737-10748
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    Functionalization of a GaSe monolayer by vacancy and chemical element doping

    L. Ao, H. Y. Xiao, X. Xiang, S. Li, K. Z. Liu, H. Huang and X. T. Zu, Phys. Chem. Chem. Phys., 2015, 17, 10737
    DOI: 10.1039/C5CP00397K

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