Theoretical research on p‐type doping two‐dimensional
            <scp>GaN</scp>
            based on first‐principles study

Liu, Lei; Lu, Feifei

doi:10.1002/er.5380

Cited by 15 publications

(8 citation statements)

References 36 publications

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“…8,24 In addition, the Broyden-Flecher-Goldfarb-Shanno (BFGS) algorithm under GGA-PBE functional is used to optimize structure. 8,10,25 To obtain an accurate GaN monolayer model, we use the wurtzite GaN model to intercept an atomic layer along the (0001) plane as a unit cell and then establish a 4 × 4 × 1 supercell with 32 atoms, where the lattice constant is a = b = 3.189 Å. 31 The modeling of the GaN double-layer whose supercell size is also 4 × 4 × 1 comes from previous studies.…”

Section: Models and Methodsmentioning

confidence: 99%

“…Although the PBE method does not consider the excited state and thus underestimates the band gap value, the calculation can still predict the trend of electronic properties of GaN monolayer before and after Cs adsorption 8,24 . In addition, the Broyden‐Flecher‐Goldfarb‐Shanno (BFGS) algorithm under GGA‐PBE functional is used to optimize structure 8,10,25 . To obtain an accurate GaN monolayer model, we use the wurtzite GaN model to intercept an atomic layer along the (0001) plane as a unit cell and then establish a 4 × 4 × 1 supercell with 32 atoms, where the lattice constant is a = b = 3.189 Å 31 .…”

Section: Models and Methodsmentioning

confidence: 99%

“…Researchers have also done a lot of theoretical investigation on the structure, electric, optical, and magnetic properties of two-dimensional GaN. Through chemical modification, 20 adsorptions, [21][22][23] doping, 24,25 vacancy defect, 26 heterosructure, 27 and other methods to control the band gap and atomic structure of GaN monolayer, they show that GaN monolayer will have significant performance in the next generation of nanodevices. [28][29][30] Superior advantages of GaN monolayer also make it be an ideal cathode material for solar energy converters based on PETE.…”

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confidence: 99%

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Structural and electronic properties of Cs‐adsorbed GaN monolayer and bilayer based on first principles

Liu

2021

Int J Energy Res

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A negative electron affinity photocathode can be obtained by adsorbing Cs on the emission layer surface of photocathode, which greatly improves the number of electrons escaped and the quantum efficiency. Based on first principles, this paper studies the structural and electronic properties of Cs-adsorbed GaN monolayer and bilayer. The results reveal that the Cs-adsorbed GaN monolayer is the most stable when Cs atom is adsorbed at T Ga site. There is a significant charge transfer between Cs atom and GaN monolayer, and the difference in electronegativity makes electrons of Cs atom transfer to GaN monolayer system. Cs adsorption can reduce band gap, work function, and electron affinity, which is conducive to the escape of electrons and improvement of quantum efficiency. Cs adsorption is helpful for tuning optical properties of GaN monolayer. For the GaN bilayer, greater stability and lower work function make the Cs adsorbed above the top layer of GaN bilayer be more beneficial to the improvement of photoelectric performance. Novelty StatementBased on first principles, this paper studies the structure and electric properties of Cs-adsorbed GaN monolayer and bilayer. Cs adsorption can reduce band gap, work function, and electron affinity, which is conducive to the escape of electrons and improvement of quantum efficiency. And for the GaN bilayer, greater stability and lower work function make the Cs adsorbed above the top layer of GaN bilayer be more beneficial to the improvement of photoelectric performance. K E Y W O R D Scharge transfer, Cs adsorption, first principles, GaN bilayer, GaN monolayer | INTRODUCTIONCs-activated GaN photocathode has been applied in flame detection, 1 corona detection, 2 ultraviolet communication, 3 and other fields. Because Cs activation plays an important role in reducing surface barrier and work function, it helps the photocathode achieve a negative electron affinity state which is beneficial to photoelectron emission. 4 In recent years, there are many theoretical and experimental studies on Cs-absorbed GaN surface reported successively. The GaN photocathode prepared by Machuca et al. 5 had a quantum efficiency (QE) of 50% at 310 nm after Cs activation. Norton et al 6 achieved a high-quality GaN emission layer with 40% QE at 185 nm by using Cs treatment. Du et al 7 discussed the adsorption mechanism of Cs based on first principles and showed that Cs adsorption can reduce

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Section: Models and Methodsmentioning

confidence: 99%

Section: Models and Methodsmentioning

confidence: 99%

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confidence: 99%

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Structural and electronic properties of Cs‐adsorbed GaN monolayer and bilayer based on first principles

Liu

2021

Int J Energy Res

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“…The work function (φ) is used to evaluate the emission capability, and it is defined as: φ = E v ‐ E F , where E v and E F represent the vacuum level and Fermi level, respectively. [ 32 ] Therefore, in Figure a, we visually plot the E CBM , E VBM , and E v in the spin‐up and spin‐down GaN band structure, the Fermi level is represented by the purple dashed line. It can be clearly found that after TM atom doping, the vacuum level of GaN nanowires is significantly reduced, which means that their work function is reduced.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure Investigation of GaN Nanowire Doped with Transition Metals Particles via First Principle

Liu

2022

Part & Part Syst Charact

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In order to make GaN nanowires better used in the field of spin‐polarized electron sources, the structure and properties of transition metal (Cr, Mn, Fe, Co, and Ni) particles doped nanowires are studied through first principles. The research results show that transition metal (TM) particles are more likely to be doped on the outermost surface of GaN nanowires. The work function of Cr‐doped GaN nanowires has the largest decrease, which is 2.06 eV. For TM‐doped nanowires, magnetic moments are induced, which are mainly derived from the polarization of 3d electrons of TM atoms and 2p electrons of N atoms. Mn‐doped GaN nanowires with 100% spin polarization characteristics seem to be good candidates for spin‐polarized electron source photocathode applications.

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“…There is no doubt that the first-principle is an effective tool to study the natural properties of a solid at the atomic or electronic level. [42][43][44][45][46] To study the vacancy effect, all calculations of GaN with the N-vacancy were calculated by the first-principles calculation, as implemented in the CASTEP code. 47,48 The interaction between ion core and the valance electron was treated by the ultrasoft pseudopotentials.…”

Section: Methodsmentioning

confidence: 99%

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

Pan¹

2021

Intl J of Energy Research

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Gallium nitride (GaN) is a promising semiconductor material for the application of the high power electronic, optoelectronic, laser diodes, etc. The previous works have been focused on the electronic and optical properties of the monolayer GaN. However, the structural, electronic and optical properties of the bulk GaN are unclear. In particular, the role of N-vacancy on the electronic and optical properties of the bulk GaN is unknown. In this work, we apply first-principles calculations to study the influence of N-vacancy on the structural, electronic and optical properties of the bulk GaN. Three bulk GaN: hexagonal (P63/mc), cubic (F-43m) and cubic (Fm-3m) are considered. The result shows that the N-vacancy is thermodynamic stability in bulk GaN. The thermodynamic stability of the GaN with the N-vacancy is demonstrated by the change of Ga N bond. Three GaN show the semiconductor feature because of the role of N-2p state. The calculated band gap of GaN with the P63mc, F-43m and Fm-3m is 1.651, 1.489 and 0.450 eV. However, the N-vacancy enhances the electronic jump of GaN because the N-vacancy induces the move of the position of Fermi level to the region of the conduction band. The metallic behavior of GaN with the N-vacancy is demonstrated by the dielectric function diagram. In particular, the N-vacancy gives rise to the visible light region optical adsorption compared to the corresponding bulk GaN.

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Theoretical research on p‐type doping two‐dimensional GaN based on first‐principles study

Cited by 15 publications

References 36 publications

Structural and electronic properties of Cs‐adsorbed GaN monolayer and bilayer based on first principles

Structural and electronic properties of Cs‐adsorbed GaN monolayer and bilayer based on first principles

Electronic Structure Investigation of GaN Nanowire Doped with Transition Metals Particles via First Principle

Influence of N‐vacancy on the electronic and optical properties of bulk GaN from first‐principles investigations

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