Electronic Structure Calculations of Bi2Te3/Sb2Te3 Superlattices for Thermoelectric Applications

Micro power generation and refrigeration;Thermoelectrics;Electronic Structure Calculations;Bismuth and Antimony Telluride Superlattices;Density Functional Theory;Bi2Te3/Sb2Te3 Superlattices

Krishnan, Mandayam Gomatam ; Wengchang Lu, Committee Member,Marco Buongiorno Nardelli, Committee Member,Mark Johnson, Committee Member,Michael Paesler, Committee Member,Krishnan, Mandayam Gomatam ; Wengchang Lu ; Committee Member ; Marco Buongiorno Nardelli ; Committee Member ; Mark Johnson ; Committee Member ; Michael Paesler ; Committee Member

University:North Carolina State University

关键词: Micro power generation and refrigeration;    Thermoelectrics;    Electronic Structure Calculations;    Bismuth and Antimony Telluride Superlattices;    Density Functional Theory;    Bi2Te3/Sb2Te3 Superlattices;   

Others  :  https://repository.lib.ncsu.edu/bitstream/handle/1840.16/4201/etd.pdf?sequence=1&isAllowed=y

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【 摘 要 】

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.