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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.47  No.11 (2006)  >  pp.2690-2695

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First-Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6H-SiC{0001} Interfaces

Shingo Tanaka1), Tomoyuki Tamura2), Kazuyuki Okazaki1), Shoji Ishibashi2) and Masanori Kohyama1)
1) Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST)
2) Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (AIST)

Schottky barrier heights (SBHs) of monolayer metal/6H-SiC{0001} interfaces have been calculated by the first-principles projector augment-wave (PAW) method in order to examine the dependence on metal species as well as surface termination of SiC. Generally, p-type SBHs of the C-terminated (000-1) interfaces are smaller than those of the Si-terminated (0001) interfaces, because of the interface dipoles caused by substantial charge transfer. The SBHs of the Si-terminated interfaces range within a relatively narrow energy region without clear correlation with metal electronegativity, although those of the C-terminated interfaces show rather specific dependence on metal electronegativity except for systems with Fe and Co. The different dependence on the metal species for the Si- and C-terminated interfaces has been analyzed from the interface electronic structure as compared with previous theoretical models and experiments.

SiC, Schottky barrier height, interface, first-principles projector augment-wave (PAW), first-principles

Received: June 27, 2006
Accepted: July 28, 2006 , Published online: November 15, 2006
Copyright (c) 2006 The Japan Institute of Metals



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