Abstract
We report the effects of reduced dimensionality and organic networks on defect reactions in a hybrid solid of PbS (galena). Through first-principles calculations, we demonstrate that formation of the organic-inorganic network increases both the band gap and defect reaction energies. Remarkably, anion vacancies result in a localized defect center in both the bulk and hybrid materials, with high ionization energies deep in the band gap, while cation vacancies provide low energy shallow acceptor levels; the hybrid system will favor intrinsic p-type conductivity. The results demonstrate the feasibility of utilizing hybrid solids to engineer material properties for solar cell applications.
| Original language | English |
|---|---|
| Pages (from-to) | 1284-1287 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 1 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 2010 Apr 15 |
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All Science Journal Classification (ASJC) codes
- Materials Science(all)
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Defect Processes in a PbS metal organic framework : A quantum-confined hybrid semiconductor. / Walsh, Aron.
In: Journal of Physical Chemistry Letters, Vol. 1, No. 8, 15.04.2010, p. 1284-1287.Research output: Contribution to journal › Article
TY - JOUR
T1 - Defect Processes in a PbS metal organic framework
T2 - A quantum-confined hybrid semiconductor
AU - Walsh, Aron
PY - 2010/4/15
Y1 - 2010/4/15
N2 - We report the effects of reduced dimensionality and organic networks on defect reactions in a hybrid solid of PbS (galena). Through first-principles calculations, we demonstrate that formation of the organic-inorganic network increases both the band gap and defect reaction energies. Remarkably, anion vacancies result in a localized defect center in both the bulk and hybrid materials, with high ionization energies deep in the band gap, while cation vacancies provide low energy shallow acceptor levels; the hybrid system will favor intrinsic p-type conductivity. The results demonstrate the feasibility of utilizing hybrid solids to engineer material properties for solar cell applications.
AB - We report the effects of reduced dimensionality and organic networks on defect reactions in a hybrid solid of PbS (galena). Through first-principles calculations, we demonstrate that formation of the organic-inorganic network increases both the band gap and defect reaction energies. Remarkably, anion vacancies result in a localized defect center in both the bulk and hybrid materials, with high ionization energies deep in the band gap, while cation vacancies provide low energy shallow acceptor levels; the hybrid system will favor intrinsic p-type conductivity. The results demonstrate the feasibility of utilizing hybrid solids to engineer material properties for solar cell applications.
UR - http://www.scopus.com/inward/record.url?scp=77951198446&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77951198446&partnerID=8YFLogxK
U2 - 10.1021/jz100312y
DO - 10.1021/jz100312y
M3 - Article
AN - SCOPUS:77951198446
VL - 1
SP - 1284
EP - 1287
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 8
ER -