TY - JOUR
T1 - Ab initio molecular dynamics simulation of liquid CdTe and GaAs
T2 - Semiconducting versus metallic behavior
AU - Godlevsky, Vitaliy V.
AU - Derby, Jeffrey J.
AU - Chelikowsky, James R.
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 1998
Y1 - 1998
N2 - All semiconductors of group IV, such as silicon, and III-V materials, such as gallium arsenide, assume metallic behavior when melted. This is in contrast to some II-VI semiconductors such as CdTe which retain their semiconducting behavior in both the liquid and the solid state. In order to understand this difference, we have performed ab initio molecular dynamics simulations of liquid GaAs and CdTe. Using the Kubo-Greenwood formalism, we predict the conductivity of both liquids and confirm the differences observed experimentally. We relate the conductivity differences between II-VI and III-V semiconductors to strong structural differences occurring within the melt.
AB - All semiconductors of group IV, such as silicon, and III-V materials, such as gallium arsenide, assume metallic behavior when melted. This is in contrast to some II-VI semiconductors such as CdTe which retain their semiconducting behavior in both the liquid and the solid state. In order to understand this difference, we have performed ab initio molecular dynamics simulations of liquid GaAs and CdTe. Using the Kubo-Greenwood formalism, we predict the conductivity of both liquids and confirm the differences observed experimentally. We relate the conductivity differences between II-VI and III-V semiconductors to strong structural differences occurring within the melt.
UR - http://www.scopus.com/inward/record.url?scp=0032583020&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0032583020&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.81.4959
DO - 10.1103/PhysRevLett.81.4959
M3 - Article
AN - SCOPUS:0032583020
SN - 0031-9007
VL - 81
SP - 4959
EP - 4962
JO - Physical review letters
JF - Physical review letters
IS - 22
ER -