Theoretical investigations of Ge nanowires grown along the [110] and [111] directions英文文献.pdfVIP

IOP PUBLISHING NANOTECHNOLOGY Nanotechnology 18 (2007) 295706 (6pp) doi:10.1088/0957-4484/18/29/295706 Theoretical investigations of Ge nanowires grown along the [110] and [111] directions J T Arantes and A Fazzio Instituto de F´ısica, Universidade de S˜ao Paulo, CP 66318, 05315-970 S˜ao Paulo, SP, Brazil E-mail: jjunior@if.usp.br Received 2 December 2006, in final form 7 May 2007 Published 26 June 2007 Online at stacks.iop.org/Nano/18/295706 Abstract An ab initio study of Ge nanowires (GeNWs) oriented along [110] and [111] directions is performed for H-passivated and non-passivated wires with diameters up to 3.5 nm. GeNWs grown in the [110] direction present a direct energy gap and in the [111] direction the energy gap is indirect, even for small diameters. The highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) gap scales with diameter, d , as ∝ d −0.9 and d −1.1 for the [110] and [111] growth directions, respectively. Consequently for the same diameter GeNWs grown in the [110] direction present a smaller gap than nanowires grown in the [111] direction. (Some figures in this article are in colour only in the electronic version) 1. Introduction axes along the [111] directions. On the other hand, Si has the conduction band minima in the [100] direction. In the In recent years Ge nanowires (GeNWs) have attracted case of GeNWs, there still remain some basic questions to considerable attention [ 1–8] because of their potential be answered, such as (i) the behaviour of the energy gap in applications in electronic devices and sens