Volume 46, Number 5, June I 1999
|Page(s)||671 - 677|
|Section||Condensed matter: electronic structure, electrical, magnetic and optical properties|
|Published online||01 September 2002|
On the electrical activity of sp2-bonded grain boundaries in nanocrystalline diamond
Ente Nazionale Nuove Tecnologie Energia e Ambiente, Divisione Materiali
Centro Ricerche Casaccia - C.P. 2400, 00100 Roma A.D., Italy
2 Materials Science Division, Argonne National Laboratory 9700 S. Cass Avenue, Argonne, IL, 60439, USA
3 Istituto Nazionale per la Fisica della Materia (INFM) and Dipartimento di Scienza dei Materiali, Università degli Studi di Milano "Bicocca” - via Cozzi 53, 20125 Milano, Italy
Accepted: 29 March 1999
By means of tight-binding molecular dynamics simulations we find that the ground-state atomic structure of a typical high-energy grain boundary in diamond is highiy disordered with a large fraction of sp2 bonded atoms. This structure gives rise to localised bands within the band gap. We describe how multiphonon assisted hopping conduction can arise from such electronic states in high-energy grain boundaries, giving in turn a basis for the experimentally observed conductivity and electron field emission in nanocrystalline diamond. Simulated electron-energy-loss spectra indicate correlations between the disordered atomic structure and features of the electronic structure.
PACS: 71.23.-k – Electronic structure of disordered solids / 73.61.Tm – Nanocrystalline materials / 61.72.Mm – Grain and twin boundaries
© EDP Sciences, 1999
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