Premium
Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models
Author(s) -
Clare B.W.,
Jennings P.J.,
Cornish J.C.L.,
Talukder G.,
Lund C.P.,
Hefter G.T.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540141203
Subject(s) - amorphous silicon , silane , dangling bond , materials science , molecule , silicon , amorphous solid , cluster (spacecraft) , doping , diamond , computational chemistry , chemical physics , crystalline silicon , chemistry , crystallography , optoelectronics , computer science , organic chemistry , programming language , composite material
A set of simple models of hydrogenated amorphous silicon (a‐Si:H) consisting of hypothetical silane molecules with diamond or similar lattices was studied by the semiempirical AM1 method. Densities of states and infrared spectra were calculated for the silane molecules and similar molecules with dangling bonds disorder, and with boron or phosphorus substitution to simulate doping. Some examples are presented, and a comparison is made with experimental properties of a‐Si:H. It is proposed to use these models in a study of the Staebler–Wronski photodegradation of a‐Si:H and other aspects of amorphous silicon technology. © John Wiley & Sons, Inc.