TY - JOUR
T1 - Coordination defects in amorphous silicon and hydrogenated amorphous silicon
T2 - A characterization from first-principles calculations
AU - Peressi, M.
AU - Fornari, M.
AU - De Gironcoli, S.
AU - De Santis, L.
AU - Baldereschi, A.
N1 - Funding Information:
This work was done within the Iniziativa Trasversale di Calcolo Parallel0 of Istituto Nazionale per la Fisica della Materia. We acknowledge useful discussions with N. Marzari. One of the authors (S. de G.) acknowledges support from the Ministeo dell’ Universita e della Ricerca Scientifica e Tecnologica within the initiative Progetti di Ricerca di Rilevante Interesse Nazionale.
PY - 2000/4
Y1 - 2000/4
N2 - We study by means of the first-principles pseudopotential method the coordination defects in amorphous silicon and hydrogenated amorphous silicon, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of the ‘electron localization function’ allows us to resolve possible ambiguities in the bonding configuration, and in particular to identify clearly threefold (T3) and fivefold (T5) coordinated defects. We found that electronic states in the gap can be associated with both kinds of defect and that in both cases the interaction with hydrogen can reduce the density of states in the gap.
AB - We study by means of the first-principles pseudopotential method the coordination defects in amorphous silicon and hydrogenated amorphous silicon, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of the ‘electron localization function’ allows us to resolve possible ambiguities in the bonding configuration, and in particular to identify clearly threefold (T3) and fivefold (T5) coordinated defects. We found that electronic states in the gap can be associated with both kinds of defect and that in both cases the interaction with hydrogen can reduce the density of states in the gap.
UR - http://www.scopus.com/inward/record.url?scp=0034175260&partnerID=8YFLogxK
U2 - 10.1080/13642810008209759
DO - 10.1080/13642810008209759
M3 - Article
AN - SCOPUS:0034175260
SN - 1364-2812
VL - 80
SP - 515
EP - 521
JO - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
JF - Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties
IS - 4
ER -