期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 108, 期 -, 页码 258-263出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2015.06.011
关键词
GaAs nanowire; Twin boundaries; Structural polytypes; Electron transport; First-principles calculations; Photovoltaics
资金
- Honda RD Co., Ltd.
As-grown GaAs nanowires often possess high density of twin boundaries and stacking faults, which serve as scattering planes for electrons. Here, using density functional theory and Green's function method, we demonstrate that the planar faults can significantly alter the transport properties depending on different planar defects and in-plane wavevector of the electronic state. Conductance eigenchannel analysis was applied to reveal the microscopic mechanism of electron scattering. A formalism is developed to estimate the reduction of the electron and hole mobilities due to planar faults and structural polytypes, based on quantum transmission coefficients computed in phase-coherent transport calculations. For twin spacing of 2.4 nm, electron mobility and hole mobility were predicted to be 3000 cm(2)/V/s and 500 cm(2)/V/s, respectively. The findings highlight the necessity of removing twins for high-performance nanowire solar cells. (C) 2015 Elsevier B.V. All rights reserved.
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