| dc.contributor |
EPSRC - Engineering and Physical Sciences Research Council |
|
| dc.contributor |
STFC - Science and Technology Facilities Council |
|
| dc.contributor |
Leverhulme Trust |
|
| dc.contributor |
Loa, Ingo |
|
| dc.creator |
Loa, Ingo |
|
| dc.creator |
Bos, Jan-Willem G. |
|
| dc.creator |
Popuri, Srinivasa R. |
|
| dc.creator |
Fortes, A. Dominic |
|
| dc.date |
2018-08-02T17:20:03Z |
|
| dc.date |
2018-08-02T17:20:03Z |
|
| dc.date.accessioned |
2023-02-17T20:52:25Z |
|
| dc.date.available |
2023-02-17T20:52:25Z |
|
| dc.identifier |
Loa, Ingo; Bos, Jan-Willem G.; Popuri, Srinivasa R.; Fortes, A. Dominic. (2018). Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe, [dataset]. SUPA; School of Physics and Astronomy; and Centre for Science at Extreme Conditions, University of Edinburgh.. https://doi.org/10.7488/ds/2401. |
|
| dc.identifier |
https://hdl.handle.net/10283/3143 |
|
| dc.identifier |
https://doi.org/10.7488/ds/2401 |
|
| dc.identifier.uri |
http://localhost:8080/xmlui/handle/CUHPOERS/244003 |
|
| dc.description |
From the related article: The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material tin selenide, SnSe, between 4 and 1000 K using high-resolution neutron powder diffraction. Symmetry analysis reveals the presence of four active structural distortion modes, one of which is found to be active over a relatively wide range of more than ±200 K around the symmetry-breaking Pnma--Cmcm transition at 800~K. Density functional theory calculations on the basis of the experimental structure parameters show that the unusual, step-like temperature dependencies of the electrical transport properties of SnSe are caused by the onset of intrinsic bipolar conductivity, amplified and shifted to lower temperatures by a rapid reduction of the band gap between 700 and 800 K. The calculated band gap is highly sensitive to small out-of-plane Sn displacements observed in the diffraction experiments. SnSe with a sufficiently controlled acceptor concentration is predicted to produce simultaneously a large positive and a large negative Seebeck effect along different crystal directions. https://doi.org/10.1103/PhysRevMaterials.2.085405 |
|
| dc.description |
See README.pdf. |
|
| dc.format |
application/pdf |
|
| dc.format |
application/zip |
|
| dc.language |
eng |
|
| dc.publisher |
SUPA; School of Physics and Astronomy; and Centre for Science at Extreme Conditions, University of Edinburgh. |
|
| dc.relation |
https://doi.org/10.1103/PhysRevMaterials.2.085405 |
|
| dc.relation |
I. Loa, S. R. Popuri, A. D. Fortes, and J. W. G. Bos. Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe. Phys. Rev. Materials 2, 085405 – Published 13 August 2018 |
|
| dc.rights |
Creative Commons Attribution 4.0 International Public License |
|
| dc.subject |
tin selenide |
|
| dc.subject |
SnSe |
|
| dc.subject |
neutron powder diffraction |
|
| dc.subject |
crystal structure |
|
| dc.subject |
electronic structure |
|
| dc.subject |
thermoelectric |
|
| dc.subject |
density functional theory, DFT |
|
| dc.subject |
Physical Sciences::Applied Physics |
|
| dc.title |
Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe |
|
| dc.type |
dataset |
|