We investigate the band offsets and stability for Ni/Bi2Te 3 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 Bi2Te 3. The interface formation energies for Co/Bi2Te 3 interfaces are much lower than those of Ni/Bi2Te 3 interfaces. Our calculations are consistent with the experimental data. © 2009 Materials Research Society.
|Original language||English (US)|
|Title of host publication||2009 MRS Spring Meeting: Materials and Devices for Thermal-to-Electric Energy Conversion|
|Number of pages||6|
|State||Published - Dec 1 2009|
Bibliographical noteKAUST Repository Item: Exported on 2020-12-29
Acknowledgements: This research is supported by II-VI foundation, a private foundation. We thank Dr. Jeff Sharp for
useful discussions. Calculations were performed on the clusters in TEXAS ADVANCED
COMPUTER CENTER (TACC).