Electronic Structure Calculations of Bi2Te3/Sb2Te3 Superlattices for Thermoelectric Applications

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Title: Electronic Structure Calculations of Bi2Te3/Sb2Te3 Superlattices for Thermoelectric Applications
Author: Krishnan, Mandayam Gomatam
Advisors: Wengchang Lu, Committee Member
Marco Buongiorno Nardelli, Committee Member
Mark Johnson, Committee Member
Michael Paesler, Committee Member
Abstract: The electronic structure of Bi2Te3/Sb2Te3/BiSbTe3 in quintuple layers is calculated at the atomic level for applications in thermo electric applications of micro refrigeration and power generation. The trigonal lattice structure is used for these combinations of materials in bulk and the hexagonal lattice approximation is used for quintuple layers of these materials (Te1- Bi-Te2-Bi-Te1) for super-lattice structures. Electronic Structure Calculations on various combinations of alternating quintuple layers (1:1, 1:2, 2:1, 1:3, 3:1, 1:4, 2:3, 3:2) are made using Local Density Approximations (LDA) for band gaps and charge distributions and the results compare well with other published methods such as Linearized Augmented Plane Waves (LAPW) used as a reference. The results for (2:1, 1:3, 3:1, 1:4, 2:3, 3:2) super lattices are new for this work without any references.
Date: 2009-11-13
Degree: PhD
Discipline: Physics
URI: http://www.lib.ncsu.edu/resolver/1840.16/4201


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