Defect processes in a PbS metal organic framework: a quantum-confined hybrid semiconductor
Walsh, A., 2010. Defect processes in a PbS metal organic framework: a quantum-confined hybrid semiconductor. Journal of Physical Chemistry Letters, 1 (8), pp. 1284-1287.
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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.
|Uncontrolled Keywords||solids,wave basis-set,total-energy calculations,efficiency,dots|
|Departments||Faculty of Science > Chemistry|
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