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Amorphous-crystal interface in silicon: A tight-binding simulation N. Bernstein and M. J. Aziz
 

Summary: Amorphous-crystal interface in silicon: A tight-binding simulation
N. Bernstein and M. J. Aziz
Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
E. Kaxiras
Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
and Physics Department, Harvard University, Cambridge, Massachusetts 02138
Received 13 February 1998
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied
in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding
model. The tight-binding Hamiltonian was created and tested for the types of structures and distortions antici-
pated to occur at this interface. The simulations indicate the presence of a number of interesting features near
the interface. The features that may lead to crystallization upon heating include 110 chains with some
defects, most prominently dimers similar to those on the Si 001 2 1 reconstructed free surface. Within the
amorphous region order is lost over very short distances. By examining six different samples with two inter-
faces each, we find the energy of the amorphous-crystal interface to be 0.49 0.05 J/m2
.
S0163-1829 98 00932-1
I. INTRODUCTION
The crystalline and amorphous phases of silicon are con-
sidered prototypical examples of a tetrahedrally coordinated

  

Source: Aziz, Michael J.- School of Engineering and Applied Sciences, Harvard University
Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collections: Materials Science; Physics