2010/09/23 by Ferdows Zahid, Roger K. Lake, Roger Lake · 108 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Thermoelectric Materials and Devices #Condensed matter physics #Figure of merit #Formalism (music) #Materials science #Nanotechnology #Optoelectronics #Physics #Quantum dot #Quantum mechanics #Relaxation (psychology) #Thermal properties of materials #Thermoelectric effect #Thermoelectric materials #Thin film #Topological Materials and Phenomena #Valence (chemistry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.3518078
published in Applied Physics Letters 97(21) (American Institute of Physics) · 4 figures, submitted to APL
arxiv created 2010/09/23 · openalex publication_date 2010/11/22 · arxiv updated 2015/05/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3, the thermoelectric figure of merit ZT of the quintuple layer is calculated and found to increase by a factor of 10 (ZT=7.15) compared to that of the bulk at room-temperature. The large enhancement in ZT results from the change in the distribution of the valence band density of modes brought about by the quantum confinement in the thin film. The theoretical model uses ab initio electronic structure calculations (VASP) with full quantum-mechanical structure relaxation combined with a Landauer formalism for the linear-response transport coefficients.