Walsh, A; (2010) Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor. J PHYS CHEM LETT , 1 (8) 1284 - 1287. 10.1021/jz100312y.
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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.
|Title:||Defect Processes in a PbS Metal Organic Framework: A Quantum-Confined Hybrid Semiconductor|
|Keywords:||TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, DOTS, EFFICIENCY, SOLIDS|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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