TY - JOUR
T1 - Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3
AU - Saeed, Yasir
AU - Schwingenschlögl, Udo
AU - Singh, Nirpendra
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014/1/24
Y1 - 2014/1/24
N2 - The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap amounts to 0.41 eV for a single QL and reduces to 0.23 eV when the number of QLs increases to six. A single QL has a significantly higher thermoelectric figure of merit (0.27) than the bulk material (0.10), which can be further enhanced to 0.30 by introducing 2.5% compressive strain. Positive phonon frequencies under strain indicate that the structural stability is maintained.
AB - The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap amounts to 0.41 eV for a single QL and reduces to 0.23 eV when the number of QLs increases to six. A single QL has a significantly higher thermoelectric figure of merit (0.27) than the bulk material (0.10), which can be further enhanced to 0.30 by introducing 2.5% compressive strain. Positive phonon frequencies under strain indicate that the structural stability is maintained.
UR - http://hdl.handle.net/10754/314507
UR - http://scitation.aip.org/content/aip/journal/apl/104/3/10.1063/1.4862923
UR - http://www.scopus.com/inward/record.url?scp=84893359583&partnerID=8YFLogxK
U2 - 10.1063/1.4862923
DO - 10.1063/1.4862923
M3 - Article
SN - 0003-6951
VL - 104
SP - 033105
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 3
ER -