期刊
CHEMISTRY OF MATERIALS
卷 28, 期 13, 页码 4706-4713出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.6b01608
关键词
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资金
- National Science Foundation [DMR-1409912, ECCS-1542081]
- NSF REU [DMR-1263004]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- EPSRC [EP/K016288/1, EP/J017361/1]
- SFI Grant [12/IA/1414]
- PRACE
- Center for Low Energy Systems Technology (LEAST), one of six centers of STARnet, a Semiconductor Research Corporation program - MARCO
- Center for Low Energy Systems Technology (LEAST), one of six centers of STARnet, a Semiconductor Research Corporation program - DARPA
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1263004] Funding Source: National Science Foundation
- Engineering and Physical Sciences Research Council [EP/K016288/1, EP/J017361/1] Funding Source: researchfish
- EPSRC [EP/J017361/1, EP/K016288/1] Funding Source: UKRI
The electronic and atomic structures of amorphous transparent tin oxides have been investigated by a combination of X-ray spectroscopy and atomistic calculations. Crystalline SnO is a promising p-type transparent oxide semiconductor due to a complex lone-pair hybridization that affords both optical transparency despite a small electronic band gap and spherical s-orbital character at the valence band edge. We find that both of these desirable properties (transparency and s-orbital valence band character) are retained upon amorphization despite the disruption of the layered lone-pair states by structural disorder. We explain the anomalously large band gap widening necessary to maintain transparency in terms of lone-pair stabilization via atomic clustering. Our understanding of this mechanism suggests that continuous hole conduction pathways along extended lone pair clusters should be possible under certain stoichiometries. Moreover, these findings should be applicable to other lone-pair active semiconductors.
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