Volume 47, Number 4, August II 1999
|Page(s)||481 - 486|
|Section||Condensed matter: electronic structure, electrical, magnetic and optical properties|
|Published online||01 September 2002|
Floating bonds and gap states in a-Si and a-Si:H from first principles calculations
Istituto Nazionale di Fisica della Materia (INFM) and Dipartimento di Fisica Teorica Università di Trieste - Strada Costiera 11, I-34014 Trieste, Italy
2 Istituto Nazionale di Fisica della Materia (INFM) and Scuola Internazionale Superiore di Studi Avanzati (SISSA) - via Beirut 2-4, I-34014 Trieste, Italy
3 Institut de Physique Appliquée, Ecole Polytechnique Fédéral de Lausanne PHB-Ecublens, CH-1015 Lausanne, Switzerland
Accepted: 12 June 1999
We study in detail by means of ab initio pseudopotential calculations the electronic structure of five-fold coordinated (T5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T5 defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T5 defects.
PACS: 71.23.-k – Electronic structure of disordered solids / 71.23.An – Theories and models; localized states / 71.23.Cq – Amorphous semiconductors, metallic glasses, glasses
© EDP Sciences, 1999
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