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Theoretical studies of the passivants’ effect on the Si x Ge1-x nanowires: Composition profiles, diameter, shape, and electronic properties
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    Xiao-Bao Yang1,2,3,a), Yu-Jun Zhao2,3 and Hu Xu1,b)
    + View Affiliations - Hide Affiliations
    1 Nanostructure Institute for Energy and Environmental Research, Division of Physical Sciences, South University of Science and Technology of China, Shenzhen, People's Republic of China
    2 Department of Physics, South China University of Technology, Guangzhou, GuangDong 510640, People's Republic of China
    3 State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640, People's Republic of China
    b) E-mail: xu.h@sustc.edu.cn
    J. Chem. Phys. 139, 154713 (2013); http://dx.doi.org/10.1063/1.4825196
View: Figures


Image of FIG. 1.
FIG. 1.

The differences of total energies of the ⟨110⟩ SiGe nanowires passivated by X (X = F, Cl, or H) as a function of the configurations. Si/Ge/X atoms are represented by yellow/pink/white balls. Potential energy profiles and transition state structures for (b) H desorption and (c) F desorption from SiGe nanowire. The insets show the bond length's variations of H–H, Si–H, F–F, and Si–F with the reaction coordinates. The nanowire with four unit cells is used in the calculation.

Image of FIG. 2.
FIG. 2.

The variations of surface Si atoms ratio as a function of temperature, for X-passivated SiGe nanowires: (a) SiGe; (b) SiGe; (c) SiGe; (d) SiGe. The black squares/red circles/blue triangles indicate the passivants of F, Cl, and H, respectively.

Image of FIG. 3.
FIG. 3.

The distributions of Si ratio in a SiGe films as a function of temperature: (a) with H passivants; (b) with F passivants. The Si ratio of the layer 1, 2, 3, 5 as a function of temperature and passivants are shown in (c) and (d).

Image of FIG. 4.
FIG. 4.

Stabilities of the ⟨110⟩ SiGe nanowires of various shape and diameter. (a) phase diagram of ground states for various μ; (b) the formation energies at μ = −3.4 eV, with the energies of SiGe bulk and corresponding SiF/GeF molecules shown in blue and black lines, respectively.

Image of FIG. 5.
FIG. 5.

Band structures and charge distributions of CBE and VBE of the stable SiGe nanowires passivated by F atoms: (a) SiGe (b) SiGe. All the valence bands maximums are shifted to zero.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical studies of the passivants’ effect on the SixGe1-x nanowires: Composition profiles, diameter, shape, and electronic properties