First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes.

Abstract

Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and boron-rich growth conditions have the lowest heats of formation compared to boron and nitrogen antisites. Creating a… (More)

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