Effect of H2O Molecule Adsorption on the Electronic Structure and Optical Properties of the CsI(Na) Crystal
Abstract
:1. Introduction
2. Materials and Methods
2.1. Theoretical Method
2.2. Experimental Setup
3. Data Analysis
3.1. Energy Spectrum Measurement in Different Relative Humidity Environments
3.2. Band Structure and Electronic Density of States
3.3. Optical Properties
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Time (h) | 0 | 3 | 6 | 9 | 12 | 24 | 27 | 30 | 33 | 36 |
Energy resolution (%) | 11.26 | 11.19 | 10.59 | 11.12 | 11.76 | 10.84 | 10.79 | 10.54 | 10.96 | 11.11 |
Material | Adsorption Energy | RO-H | AH-O-H |
---|---|---|---|
CsI | 0.1239 eV | 0.973 Å | 103.946° |
CsI(Na) | −0.5344 eV | 0.999 Å | 105.111° |
H2O | – | 0.973 Å | 103.946° |
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Liu, F.; Zheng, H.; Jiang, T.; Liu, B.; Zhang, J.; Yuan, H.; Liu, F.; Fan, X.; Ouyang, X. Effect of H2O Molecule Adsorption on the Electronic Structure and Optical Properties of the CsI(Na) Crystal. Materials 2021, 14, 1720. https://doi.org/10.3390/ma14071720
Liu F, Zheng H, Jiang T, Liu B, Zhang J, Yuan H, Liu F, Fan X, Ouyang X. Effect of H2O Molecule Adsorption on the Electronic Structure and Optical Properties of the CsI(Na) Crystal. Materials. 2021; 14(7):1720. https://doi.org/10.3390/ma14071720
Chicago/Turabian StyleLiu, Fang, Hao Zheng, Tianze Jiang, Bin Liu, Jianming Zhang, Hang Yuan, Fengcheng Liu, Xiaoxue Fan, and Xiaoping Ouyang. 2021. "Effect of H2O Molecule Adsorption on the Electronic Structure and Optical Properties of the CsI(Na) Crystal" Materials 14, no. 7: 1720. https://doi.org/10.3390/ma14071720