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First Principles Study of Metal/Bi2Te3 Interfaces: Implications to Improve Contact Resistance

Published online by Cambridge University Press:  31 January 2011

Ka Xiong ,
Weichao Wang ,
Husam N Alshareef ,
Rahul P Gupta ,
John B White ,
Bruce E Gnade  and
Kyeongjae Cho
Ka Xiong
Affiliation:
kaxiong0124@yahoo.com, University of Texas at Dallas, Materials Science and Engineering, RL10, 800 West Campbell Road, Richardson, Texas, 75080, United States
Weichao Wang
Affiliation:
wcw3279@gmail.com, University of Texas at Dallas, Richardson, Texas, United States
Husam N Alshareef
Affiliation:
alshareef@utdalls.edi, University of Texas at Dallas, Richardson, Texas, United States
Rahul P Gupta
Affiliation:
rpg032000@utdallas.edu, University of Texas at Dallas, Richardson, Texas, United States
John B White
Affiliation:
JWHITE@marlow.com, Marlow Industries, Dallas, Texas, United States
Bruce E Gnade
Affiliation:
beg031000@utdallas.edu, University of Texas at Dallas, Richardson, Texas, United States
Kyeongjae Cho
Affiliation:
kjcho@utdallas.edu, University of Texas at Dallas, Richardson, Texas, United States
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Abstract

We investigate the band offsets and stability for Ni/Bi2Te3 and Co/Bi2Te3 interfaces by first principles calculations. It is found that the surface termination strongly affects the band offsets. Ni and Co are found to form Ohmic contacts to Bi2Te3. The interface formation energies for Co/Bi2Te3 interfaces are much lower than those of Ni/Bi2Te3 interfaces. Our calculations are consistent with the experimental data.

Keywords

electronic structurethermoelectricII-VI
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1166: Symposium N – Materials and Devices for Thermal-to-Electric Energy Conversion , 2009 , 1166-N05-01
Copyright
Copyright © Materials Research Society 2009

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