期刊
PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
卷 467, 期 2131, 页码 1970-1985出版社
ROYAL SOC
DOI: 10.1098/rspa.2010.0514
关键词
metal sulphides; defects; hybrid materials; density functional theory
资金
- European Union
- EPSRC [EP/F067496]
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
The combination of inorganic and organic frameworks to produce crystalline hybrid semiconductors offers a pathway for obtaining novel photovoltaic and optoelectronic materials. Taking an archetypal binary semiconductor, PbS (galena), we investigate the electronic effects of the reduced dimensionality in the PbS framework on transition from bulk PbS to three-dimensional and one-dimensional hybrid inorganic-organic networks. Analysis of density functional theory calculations reveals the substantial contribution of the organic (benzenehexathiol derivates) to the band-edge states. Implications for intrinsic defect formation and potential application in solar cell devices are discussed, as well as future design pathways for engineering the electronic properties of this new class of hybrid metal-organic framework.
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