dc.contributor.author | WATSON, GRAEME | en |
dc.date.accessioned | 2014-01-27T11:58:01Z | |
dc.date.available | 2014-01-27T11:58:01Z | |
dc.date.issued | 2013 | en |
dc.date.submitted | 2013 | en |
dc.identifier.citation | Kehoe, A.B., Temple, D.J., Watson, G.W., Scanlon, D.O., Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: Insights from theory, Physical Chemistry Chemical Physics, 15, 37, 2013, 15477-15484 | en |
dc.identifier.other | Y | en |
dc.identifier.uri | http://hdl.handle.net/2262/67890 | |
dc.description | PUBLISHED | en |
dc.description.abstract | As the thin film photovoltaic sector continues to expand, there is an emerging need to base these
technologies on abundant, low cost materials in place of the expensive, rare, or toxic elements such as
Te, In, or Cd that currently constitute the industry standards. To this end, the geometric and electronic
structure of four materials comprising low cost, earth abundant elements (Cu
3
SbS
3
,Cu
3
SbSe
3
,Cu
3
BiS
3
,
and Cu
3
BiSe
3
) are investigated with the screened hybrid exchange?correlation functional HSE06 and
their candidacy for use as absorber materials assessed. The materials are shown to exhibit low VBM
effective masses, due partially to the presence of lone pairs that originate from the Sb and Bi states.
Although all four materials possess indirect fundamental band gaps, calculated optical absorbance
shows direct transitions close in energy. Optical band gaps within the visible-light spectrum are also
predicted for three of the systems, (Cu
3
SbSe
3
,Cu
3
BiS
3
and Cu
3
BiSe
3
) making them promising candidates
for PV applications | en |
dc.description.sponsorship | This research was supported by SFI through the PI programme
(PI Grant numbers 06/IN.1/I92 and 06/IN.1/I92/EC07). Calcula-
tions were performed on the Lonsdale cluster maintained by
TCHPC. D. O. S. is grateful to the Ramsay Memorial Trust and
University College London for a Ramsay Fellowship. A. B. K.
and D. J. T. would like to thank the Irish Research Council for
the provision of postgraduate scholarships. | en |
dc.format.extent | 15477-15484 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Chemistry Chemical Physics | en |
dc.relation.ispartofseries | 15 | en |
dc.relation.ispartofseries | 37 | en |
dc.rights | Y | en |
dc.subject | Physics | en |
dc.title | Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: Insights from theory | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/watsong | en |
dc.identifier.rssinternalid | 91242 | en |
dc.identifier.doi | http://dx.doi.org/10.1039/c3cp52482e | en |
dc.rights.ecaccessrights | OpenAccess | |
dc.contributor.sponsorGrantNumber | 6/IN.1/I92 | en |
dc.contributor.sponsorGrantNumber | 06/IN.1/I92/EC07 | en |