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One-dimensional semiconductor nanowires hold the promise for various optoelectronic applications since they combine the advantages of quantized in-plane energy levels (as in zero-dimensional quantum dots) with a continuous energy spectrum along the growth direction (as in three-dimensional bulk materials). This dual characteristic is reflected in the density of states (DOS), which is thus the key quantity describing the electronic structures of nanowires, central to the analysis of electronic transport and spectroscopy. By comparing the DOS derived from the widely used “standard model”, the effective mass approximation (EMA) in single parabolic band mode, with that from direct atomistic pseudopotential theory calculations for GaAs and InAs nanowires, we uncover significant qualitative and quantitative shortcomings of the standard description. In the EMA description the nanowire DOS is rendered as a series of sharply rising peaks having slowly decaying tails, with characteristic peak height and spacing, all being classifiable in the language of atomic orbital momenta 1S, 1P, 1D, etc. Herein we find in the thinner nanowires that the picture changes significantly in that not only does the profile of each DOS peak lose its pronounced asymmetry, with significant changes in peak width, height, and spacing, but also the origin of the high-energy peaks changes fundamentally: below some critical diameter, the region of atomic orbital momentum classified states is occupied by a new set of DOS peaks folded-in from other non-Γ-valleys. We describe explicitly how distinct physical effects beyond the conventional EMA model contribute to these realistic DOS features. These results represent a significant step toward understanding the intriguing electronic structure of nanowires reflecting the coexistence of discrete and continuum states. Experimental examinations of the predicted novel DOS features are called for.

J. Wang, J.W. Luo, L. Zhang, A. Zunger,"" Nanoletters 15, 88-95 (2015).(PDF)