遷移金属炭化物・窒化物の仕事関数に関する考察

概要

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Transition metal carbides and nitrides have great potential as an electrode material in electronic devices and electron emitters, where work function plays a crucial role. Because of the difficulty of preparing well-characterized metal carbides and nitrides in terms of stoichiometry (free of carbon or nitrogen deficiency) and crystal structure, work function values of these materials have not yet been established. In this paper, trends in work function values of transition metal carbides and nitrides are examined using results from semi-empirical method, theoretical method with Jerrium model and first-principles calculations. The difference between carbide and nitride of the same transition metal has a systematic trend and is explained based on band calculation results. The influence of carbon or nitrogen deficiency on work function vaules is also discussed.
2012-07-20