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• W2148657003 abstract "We investigate the structural, energetic, and electronic properties of hydrogen-passivated doped and undoped germanium nanowires along [001], [110], and [111] directions, with diameter $d$ up to $3phantom{rule{0.3em}{0ex}}mathrm{nm}$, using ab initio methods. A critical diameter ${d}_{c}ensuremath{approx}2phantom{rule{0.3em}{0ex}}mathrm{nm}$ is found, above which all wires have faceted cross sections determined by the symmetry of their axis. The wires possess several electronic properties relevant for sensing and other nanoelectronic applications: (i) Quantum confinement has a substantial effect on the electronic band structure and, hence, the band gap $({E}_{g})$, which increases with decreasing diameter. (ii) Wires oriented along [110] are found to have a direct ${E}_{g}$, while the wires along [111] are found to have an indirect ${E}_{g}$. Wires along [001] show a crossover from a direct to an indirect ${E}_{g}$ as diameter increases, the value of the critical diameter for the transition being $1.3phantom{rule{0.3em}{0ex}}mathrm{nm}$. (iii) The electronic band structure shows a significant response to changes in surface passivation with hydrogen. (iv) Doping of wires with $n$- and $p$-type atoms produced a response in the band structure similar to that in a doped bulk crystal." @default.
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• W2148657003 date "2007-11-30" @default.
• W2148657003 modified "2023-10-02" @default.
• W2148657003 title "Effect of structure, surface passivation, and doping on the electronic properties of Ge nanowires: A first-principles study" @default.
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• W2148657003 doi "https://doi.org/10.1103/physrevb.76.205327" @default.
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