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Geometric and electronic structure of Cs adsorbed Ga0.5Al0.5As (001) and (011) surfaces: a first principles research

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Abstract

Using plane-wave ultrasoft pseudopotential method based on first-principles density functional theory, the adsorption of Cs atom on Ga0.5Al0.5As (001) and (011) surfaces is investigated. The adsorption energy, geometric structure, E-Mulliken bond population, charge-transfer index, work function, dipole moments, band structure and density of state of Cs/(001) and Cs/(011) systems are calculated, the stability, ionicity and electronic structure of Cs/(001) and Cs/(011) systems are compared. Result shows that (001) is more benefital for photoelectric activation and photoemission than (011).

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Acknowledgments

This work has been financially supported by the National Natural Science Foundation of China (Grant Nos. 61171042), the Research and Innovation Plan for Graduate Students of Jiangsu Higher Education Institutions, China (Grant No. CXZZ13_0192).

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Authors and Affiliations

  1. School of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China

    X. H. Yu, B. K. Chang & H. G. Wang

  2. School of Information and Electrical Engineering, Ludong University, Yantai, 264025, China

    H. G. Wang & M. S. Wang

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  1. X. H. Yu
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  2. B. K. Chang
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  3. H. G. Wang
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  4. M. S. Wang
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Correspondence to B. K. Chang.

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Yu, X.H., Chang, B.K., Wang, H.G. et al. Geometric and electronic structure of Cs adsorbed Ga0.5Al0.5As (001) and (011) surfaces: a first principles research. J Mater Sci: Mater Electron 25, 2595–2600 (2014). https://doi.org/10.1007/s10854-014-1916-0

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