Adsorption of residual gas molecules on (10–10) surfaces of pristine and Zn-doped GaAs nanowires

Diao, Yu; Liu, Lei; Xia, Sihao

doi:10.1007/s10853-018-2610-z

Cited by 10 publications

(4 citation statements)

References 29 publications

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“…Strak et al [27] discovered AlN(0001) was a powerful catalyst for high-pressure-high-temperature synthesis of ammonia, and the work also confirmed the possibility of the efficient synthesis of ammonia at the AlN(0001) surface. Diao et al [28] presented adsorption of H 2 O, CO 2 , CO, H 2 , and N 2 on (10–10) surfaces of pristine and Zn-doped GaAs nanowires; the effect of the adsorption of CO 2 and N 2 on absorption coefficients was the largest. Cheng et al [29] showed the adsorption of most gas molecules on pure BP and doped BP by first principle study and concluded that N-BP was more suitable as a gas sensor for SO 2 , NO, and NO 2 due to the existence of the desorption process.…”

Section: Introductionmentioning

confidence: 99%

The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Ren

Kong

2019

Nanoscale Res Lett

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Different atmospheric gas molecules (e.g., N 2 , O 2 , CO 2 , H 2 O, CO, NO, NO 2 , NH 3 , and SO 2 ) are absorbed on the pristine hexagonal boron arsenide (BAs) through density functional theory calculations. For each gas molecules, various adsorption positions were considered. The most stable adsorption depended on position, adsorption energy, charge transfer, and work function. SO 2 gas molecules had the best adsorption energy, the shortest distance for BAs surface in the atmospheric gas molecule, and a certain amount of charge transfer. The calculation of work function was important for exploring the possibilities of adjusting the electronic and optical properties. Our results presented BAs materials can be the potential gas sensor of SO 2 with high sensitivity and selectivity.

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Section: Introductionmentioning

confidence: 99%

The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Ren

Kong

2019

Nanoscale Res Lett

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“…This is because the GGA‐PBE method underestimates the band gap. Despite of this well‐known fact, the general trends reflected by DFT calculations is regarded as reliable results, concluded from the previous reported research on the band structures of semiconductors 40,41 . Substitutional N atom will participate in orbital hybridization, resulting in downwards shifting of the whole energy bands and shrinking distance between fermi level and conduction band minimum (CBM).…”

Section: Resultsmentioning

confidence: 99%

“…Despite of this well-known fact, the general trends reflected by DFT calculations is regarded as reliable results, concluded from the previous reported research on the band structures of semiconductors. 40,41 Substitutional N atom will participate in orbital hybridization, resulting in downwards shifting of the whole energy bands and shrinking distance between fermi level and conduction band minimum (CBM). Furthermore, a shallow donor level appears at approximately 0.27 eV below the CBM, which is mainly induced by N-p, Si-p, and C-p orbital hybridizations.…”

Section: Multiple Cs Atoms Adsorptionmentioning

confidence: 99%

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

2021

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In this study, the Cs adsorption behavior on n-type 3C-SiC (0001)-(2 × 1) and-(3 × 2) reconstructed surfaces are investigated via first-principles calculations. The potentiality of 3C-SiC as the anode material of solar cell based on photonenhanced thermionic emission (PETE) is discussed. Various doping configurations are considered for the determination of an optimum n-type doping structure. Cs-covered (3 × 2) surface exhibits stronger stability compared with (2 × 1) surface. The charge transfer caused by Cs adsorption produces a [Cs +-SiC] dipole moment directing from Cs adatom to reconstructed surface, resulting in an effective declination of work function. Specifically, 0.5 ML Cs coverage surface provides an ultralow work function with 0.9 eV, demonstrating its potential application in PETE devices. Combining with a photoemission model, the maximum conversion efficiency can attain 30% utilizing SiC as an anode. Moreover, the Mulliken charge analysis provides the details of surface charge transfer and implies the inner mechanism of work function alteration. This study provides guiding significance for the synthesis of SiC material with low work function and an effective theoretical method for the design of highperformance anode materials in application of PETE devices. The adsorption mechanism of Cs on n-type doped 3C-SiC(0001)-(2 × 1) and-(3 × 2) reconstructed surfaces and its application as the anode material of solar cell are systematically investigated. For one Cs adatom adsorption, Cs-covered (3 × 2) surfaces present stronger stability compared with (2 × 1) surfaces. Csdecorated (3 × 2) surface with 0.5 ML coverage exhibits an ultralow work function as low as 0.9 eV. Based on the photoemission model, the maximum conversion efficiency of PETE devices with SiC anode can reach 30%. Highlights • Cs-decorated SiC surfaces with ultralow work function are suitable as PETE anode materials. • Cs adsorption mechanism on 3C-SiC(0001)-(2 × 1) and-(3 × 2) surfaces are explored. • The optimum n-type doped (2 × 1) and (3 × 2) surfaces are, respectively, determined.

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“…Accordingly, the (1 0 − 1 0) surfaces of wurzite GaAs nanowire are constructed as the basement for metal atom adsorption. The detailed modeling method for wurtzite GaAs nanowires used in this work is provided in figure S2 (supplementary material) [27][28][29]. GaAs nanowire model is obtained from a 14 × 14 × 2 GaAs supercell with wurtzite structure by cutting the redundant atoms outside of the hexagonal area, as shown in figure S2(a) (supplementary material).…”

Section: Computational Detailsmentioning

confidence: 99%

Adsorption mechanism of Pt, Ag, Al, Au on GaAs nanowire surfaces from first-principles

Diao¹,

Liu²,

Xia³

2019

J. Phys.: Condens. Matter

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The electronic and optical properties of metal (M) atoms adsorbed GaAs nanowires are systemically investigated utilizing first-principles calculations based on density functional theory. Different materials (M = Pt, Ag, Al and Au) and different coverages (1M, 2M, 3M and 4M) are considered to construct surface adsorption models. The calculations show that all metal-adsorbed GaAs nanowire surfaces are stable, and the difficulty of metal atom adsorption on nanowire surfaces follows the rule of Ag > Au > Al > Pt. In addition, the layer distance variation of nanowire surfaces after metal atom adsorption mainly take place near the outmost layer region. In 1M coverage case, the work function is reduced by Pt, Ag, Al adsorption, while increased by Au adsorption. Specially, Pt-and Al-adsorbed GaAs nanowire surfaces are direct band gap semiconductors, but Ag-and Au-adsorbed surfaces are indirect band gap. The adsorption of metals on GaAs nanowire surfaces are via chemisorption. Moreover, metal atom adsorption can enlarger the absorption coefficient of GaAs nanowires, which are gradually enhanced with increasing the coverage of metal atoms.

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Adsorption of residual gas molecules on (10–10) surfaces of pristine and Zn-doped GaAs nanowires

Cited by 10 publications

References 29 publications

The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

The Potential Application of BAs for a Gas Sensor for Detecting SO2 Gas Molecule: a DFT Study

Exploring n‐type SiC film with ultralow work function Cs coating surface for solar cell anode

Adsorption mechanism of Pt, Ag, Al, Au on GaAs nanowire surfaces from first-principles

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