Research on photoelectric properties of n-GaN (0001) surface with point defects via first-principles

Ju, Ying; Liu, Lei; Lu, Feifei

doi:10.1007/s11082-019-1940-7

Cited by 2 publications

(2 citation statements)

References 37 publications

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“…The work function is calculated according to the eq in Methods, and as an example, the plane averaged electrostatic potential along Z direction of 0.1 ML configuration is also shown in Figure S7. Our calculation of the work function of the pristine GaN(0001) surface is 4.38 eV which is in good agreement with the experimental value of 4.0 ± 0.2 eV and close to the calculated results of 4.42 eV . As depicted in Figure f, with the water coverage changing from 0.1 to 1 ML, the work function decrease from 4.03 to 2.71 eV based on standard PBE calculations.…”

Section: Resultssupporting

confidence: 89%

“…Our calculation of the work function of the pristine GaN(0001) surface is 4.38 eV which is in good agreement with the experimental value of 4.0 ± 0.2 eV 49 and close to the calculated results of 4.42 eV. 50 As depicted in Figure 5f, with the water coverage changing from 0.1 to 1 ML, the work function decrease from 4.03 to 2.71 eV based on standard PBE calculations. This tendency has also been confirmed in experiments.…”

Section: Resultssupporting

confidence: 88%

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Evolution of Water Layer Adsorption on the GaN(0001) Surface and Its Influence on Electronic Properties

Chang

Zhang

et al. 2021

J. Phys. Chem. C

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Water adsorption thermodynamics on a surface has attracted much attention because it may result in different configurations of water layers and modulate the properties of the surface. GaN is a typical wide gap semiconductor with many applications. During production, fabrication, and application, the electronic properties of GaN may be affected by water adsorption in environments. In this paper, we systematically explored the evolution of adsorbed water on GaN under various T (ambient temperature) and P (water vapor pressure) conditions to gain insights into the interaction mechanism of water/GaN interface. Interestingly, we found there are strong Ga–O bonds between H2O and the GaN(0001) surface. Thereby, water adsorption is preferred on the GaN surface even under very low H2O partial pressure. The phase diagram indicates that the monolayer water is a magic layer because it has the highest stability among 1–5 water layers. Strong electron coupling between H2O and GaN(0001) is revealed by the analysis of charge transfer. Too strong interactions between H2O and GaN(0001) severely distorted the hydrogen bond between water molecules, thereby no regular monolayer and bilayer ice phase can be formed on the GaN(0001) surface although we have tried several configurations. The adsorption amount of water below a full monolayer can be controlled by tuning the P–T. We then indicate that water absorption can reduce the work function of GaN, as a linear function of the water coverage.

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Section: Resultssupporting

confidence: 89%

Section: Resultssupporting

confidence: 88%