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Open Access Nano Express

Ab initio electronic properties of dual phosphorus monolayers in silicon

Daniel W Drumm12*, Manolo C Per13, Akin Budi24, Lloyd CL Hollenberg2 and Salvy P Russo1

Author Affiliations

1 Theoretical Chemical and Quantum Physics, School of Applied Sciences, RMIT University, Melbourne, VIC 3001, Australia

2 School of Physics, The University of Melbourne, Parkville, VIC 3010, Australia

3 CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, VIC 3052, Australia

4 Now at NanoGeoScience, Nano-Science Centre, University of Copenhagen, Universitetsparken 5, København Ø 2100, Denmark

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Nanoscale Research Letters 2014, 9:443  doi:10.1186/1556-276X-9-443

Published: 28 August 2014

Abstract

In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon, investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device components are calculated.

Keywords:
Ab initio; Density functional theory; Bilayers; Phosphorus in silicon