Using an ab initio density functional theory (DFT), we study thin film electronic properties of topological insulators (TIs) based on ternary compounds of Tl (thallium) and Bi (bismuth). We consider TlBiX2 (X=Se, Te) and Bi2X2Y (X, Y=Se, Te) compounds. Here we discuss the nature of surface states, their locations in the Brillouin Zone (BZ) and their interactions within the bulk region. Our calculations suggest a critical film thickness to maintain the Dirac cone which is smaller than that in binary Bi-based compounds. Atomic relaxations are found to affect the Dirac cone in some of these compounds. We discuss the penetration depth of surface states into the bulk region.
|Title of host publication||Topological Insulator Materials|
|Number of pages||6|
|Publication status||Published - 2011|
|Event||2011 MRS Fall Meeting - Boston, MA, United States|
Duration: 2011 Nov 28 → 2011 Dec 2
|Name||Materials Research Society Symposium Proceedings|
|Conference||2011 MRS Fall Meeting|
|Period||11/11/28 → 11/12/2|
Bibliographical noteFunding Information:
The authors acknowledge financial support from the Nanoelectronics Research Initiative supported Southwest Academy of Nanoelectronics (NRI-SWAN) center. We thank the Texas advanced computing center (TACC) for computational support(TG-DMR080016N).
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering