研究目的
To quantify interatomic charge transfer between Si, Al, and H in aSi1?xAlxHy thin-films and relate it to changes in band gap and dielectric constant.
研究成果
Electrons are transferred from Al to Si in non-hydrogenated films and from both Al and Si to H in hydrogenated films. The imperfect screening model provided excellent agreement with DFT results, showing linear relationships between Si valence charge, band gap, and dielectric constant, which can guide optoelectronic property evaluation.
研究不足
The study is limited to specific compositions (x up to 0.25, y>0) and may not generalize to other alloy systems. The imperfect screening model assumptions and computational models might not fully capture all atomic interactions. Hydrogen content in real samples was not precisely known, leading to potential discrepancies.
1：Experimental Design and Method Selection:
The study used X-ray photoelectron spectroscopy (XPS) and X-ray induced Auger electron spectroscopy (XAES) to measure charge transfer, incorporating Auger parameter data into the Thomas and Weightman model. Density functional theory (DFT) based molecular dynamics was used for computational comparison.
2：Sample Selection and Data Sources:
Homogenous aSi1?xAlxHy thin films were deposited on p-type Si (100) substrates using magnetron sputtering, with compositions up to x=
3：25 and y>List of Experimental Equipment and Materials:
CVC 601 magnetron sputtering equipment, KRATOS AXIS ULTRADLD XPS instrument with Al Kα radiation, CasaXPS software for spectral fitting, Vienna ab initio simulation package (VASP) for DFT calculations.
4：Experimental Procedures and Operational Workflow:
Films were deposited in Ar atmosphere with hydrogen introduced for hydrogenated samples. XPS spectra were acquired with specific parameters, and DFT models were created and relaxed using molecular dynamics and Bader analysis for charge distribution.
5：Data Analysis Methods:
Spectra were fitted using CasaXPS, charge transfer was calculated using Thomas and Weightman models, and DFT results were analyzed for trends in charge distribution.
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