First principles studies of structural, electrical and magnetic properties of semiconductor nanowires



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This article reviews recent advances in theoretical description of the properties of various III–V and IV–VI nanowires, which have been obtained using simple ab initio methods. The impact of crystal structure, lateral surfaces, passivation of the dangling bonds and quantum confinement on the stability of the nanowires is discussed. The second part of the paper is devoted to the analysis of III–V and IV–VI nanowires doped with various, in particular magnetic, ions. The influence of the crystal structure of the wire on the segregation and formation energies of different dopants and thus on the electric and magnetic properties of the nanowires is shown. (© 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)