A first-principles study of ultrathin nanofilms of MgO-supported TiN

Title
A first-principles study of ultrathin nanofilms of MgO-supported TiN
Authors
Ren-Qin Zhang김창은Bernard DelleyCatherine StampflAloysius Soon
Issue Date
2012-02
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 14, NO 7, 2462-2467
Abstract
As a first step towards a microscopic understanding of supported ultrathin nanofilms of TiN, we present state-of-the-art density-functional theory (DFT) calculations to investigate the interfacial properties of the TiN/MgO system as a function of film thickness. Optimized atomic geometries, energetics, and analysis of the electronic structure of the TiN/MgO systems are reported. In particular, we find that the work function of 1 ML of TiN(100) on MgO(100) exhibits a significant decrease, rationalized by the large surface dipole moment formation due to the changes in charge densities at the interface of this system. This decrease in the work function of TiN/MgO systems (as compared to pristine MgO(100) surface) could well benefit their application in metal-oxide-semiconductor devices as an ideal gate-stack material.
URI
http://pubs.kist.re.kr/handle/201004/42709
ISSN
14639076
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KIST Publication > Article
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