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First principle research on Ga rich GaAs0.5P0.5(001) β2(4 × 2) and As(P) rich β2(2 × 4) reconstruction surfaces with and without Cs adsorption

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Abstract

Based on first principle calculations, Ga rich and As(P) rich clean GaAs0.5P0.5(001) reconstruction surfaces and adsorbed surfaces with 0.125ML coverage of Cs at different sites are researched. Formation energy of Ga rich GaAs0.5P0.5(001) β2(4 × 2) reconstruction surface is smaller than that of As(P) rich one, and the work functions of Ga rich β2(4 × 2) and As(P) rich β2(2 × 4) surfaces are 4.657 eV and 5.187 eV, respectively. The adsorption energies of Cs adatoms on both surfaces are negative, showing that Cs adsorption is a stable exothermic process. The work functions of two surfaces both decrease after Cs adsorption, and the average variation of As(P) rich β2(2 × 4) surface is larger. Mulliken charge analysis shows that Cs adatoms transfer electrons to GaAsP substrate, resulting in Cs-GaAsP dipoles which lower the work functions. When Cs atoms are located at D2 of Ga rich surface and D2’ of As(P) rich surface, work function values of the two reconstruction surfaces reach the minimums, which are 2.834 eV and 2.859 eV, respectively. By calculating dipole moments, it can be found that Cs adatoms on the topmost layer form larger effective dipole moments with GaAsP substrate than the Cs atoms located in the trench.

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The datasets used or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

This study was funded by National Natural Science Foundation of China (Grant Nos. 61705108), Natural Science Foundation of Jiangsu Province (Grant No. BK20170959), and NUIST Students' Platform for Innovation and Entrepreneurship Training Program (Grant No. XJDC202110300463). The authors acknowledge National Supercomputing Center in Shenzhen for providing the computational resources.

Funding

This study was funded by National Natural Science Foundation of China (Grant Nos. 61705108) and Natural Science Foundation of Jiangsu Province (Grant No. BK20170959). NUIST Students' Platform for Innovation and Entrepreneurship Training Program (Grant No. XJDC202110300463).

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Authors and Affiliations

  1. School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing, 210044, China

    Siyi He, Mingzhu Yang & Shixin Pei

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  1. Siyi He
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  2. Mingzhu Yang
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  3. Shixin Pei
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Correspondence to Mingzhu Yang.

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He, S., Yang, M. & Pei, S. First principle research on Ga rich GaAs0.5P0.5(001) β2(4 × 2) and As(P) rich β2(2 × 4) reconstruction surfaces with and without Cs adsorption. Opt Quant Electron 53, 500 (2021). https://doi.org/10.1007/s11082-021-03159-5

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