期刊
PHYSICAL REVIEW B
卷 81, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.014210
关键词
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资金
- Anillo ACT/ADI-24 Chile
- CONICYT [ACI52, 59998]
- DID (UACH) [S-2008-42, SR-2008-0, S-200851]
- FONDECYT [11070115, 11080259]
We perform density-functional-theory calculations of electronic core levels to obtain the tellurium x-ray photoelectron spectra in the amorphous solar-energy materials CdTeOx (x=0.2, 1, 2, and 3). We quantify the distribution of local tellurium environments that sum up to the total two-peak structure in the experimental spectrum. The general trend is that the more oxygen neighbors tellurium has the bigger the shift of its core-level energy. However, due to the structural complexity, the relation between the core-level shift and the number of oxygen neighbors does not obey simple rules. Hence, we show the importance of computer simulations when interpreting x-ray photoelectron spectra in this system, in particular, and amorphous oxides in general.
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