Ab initio study of structural and electronic properties of single crystal and core/shell II-VI semiconductor nanowires

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2016

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Elsevier

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Department of Electrical & Electronics Engineering
Department of Electrical and Electronics Engineering (EE) offers solid graduate education and research program. Our Department is known for its student-centered and practice-oriented education. We are devoted to provide an exceptional educational experience to our students and prepare them for the highest personal and professional accomplishments. The advanced teaching and research laboratories are designed to educate the future workforce and meet the challenges of current technologies. The faculty's research activities are high voltage, electrical machinery, power systems, signal and image processing and photonics. Our students have exciting opportunities to participate in our department's research projects as well as in various activities sponsored by TUBİTAK, and other professional societies. European Remote Radio Laboratory project, which provides internet-access to our laboratories, has been accomplished under the leadership of our department with contributions from several European institutions.

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Abstract

Structural and electronic properties of pristine and H-passivated wurtzite type ZnSe, ZnTe nanowires and ZnX/ZnY (X = Se(Te) and Y = Te(Se)) core/shell nanowires oriented along the [0001] direction have been investigated using first-principles calculations. The changes in the electronic structure of the nanowires due to the quantum confinement and morphology have been searched. Quantum confinement increases the band gap energy as the diameters of ZnSe and ZnTe nanowires decrease. Both homostructured and heterostructured nanowires are found to show a semiconducting character with direct band gaps at Gamma-point. Changing the morphology from homostructured nanowires to heterostructured core/shell nanowires has an important impact on the electronic structure. For instance, the charge separation of electrons and holes along the infinite direction of core/shell nanowires shows a strong preference for electron(hole) states localized inside ZnSe(ZnTe) regions. (C) 2016 Elsevier B.V. All rights reserved.

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Keywords

Core/shell nanowires, ZnSe, ZnTe, Density functional theory, Charge separation, Electronic structure

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2

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Volume

123

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Start Page

158

End Page

163

URI

https://doi.org/10.1016/j.commatsci.2016.06.027
 https://hdl.handle.net/20.500.14411/630

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