Hydrogen and Water Adsorptions on Monolayer Hexagonal Boron Nitride (h-BN): The First-Principles Calculations

Priska, Zakiah; Hidayati, Sri; Sholihun, Sholihun; Amalia, Wardah; Nurwantoro, Pekik

doi:10.4028/www.scientific.net/kem.884.387

Cited by 3 publications

(4 citation statements)

References 22 publications

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“…The TN2 site exhibited the lowest absorption energy (−0.0899 eV), with an amount of charge transfer equaling 0.0638 e . The results indicate that the adsorption energy of H/H 2 has a magnitude equal to that of the pristine monolayer h-BN in previous literature studies, which validates the accuracy of the calculation details. , …”

Section: Results and Discussionmentioning

confidence: 99%

“…The results indicate that the adsorption energy of H/H 2 has a magnitude equal to that of the pristine monolayer h-BN in previous literature studies, which validates the accuracy of the calculation details. 22,34 The corresponding values for the adsorption of H 2 molecules at the TN2 site are 2.994 and 2.974 Å, respectively, as shown in Figure 3, compared with the H−B and H−N bond lengths of the most stable adsorption sites of single hydrogen atoms (1.234 and 2.299 Å). Additionally, the distance of two hydrogen atoms increased from 0.74 Å at the initial stage to 0.756 Å after adsorption optimization.…”

Section: Single Adsorption Of Hydrogen Atom and Hmentioning

confidence: 98%

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Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor

Ding,

Chen,

Yang

et al. 2024

ACS Omega

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As a promising nonvolatile memory device with two ends, the memristor has received extensive attention for its industrial manufacture. Density functional theory was used to analyze the adsorption properties of residual gas on hexagonal boron nitride (h-BN)-based memristor model surfaces with Stone−Wales-5577 grain boundary defects [h-BN(SW)]. First, by calculating the adsorption energy, geometric parameters, and charge transfer, we identified the most stable adsorption sites for hydrogen atoms (H-TB1) and H 2 molecules (H 2 -TN2). We observed a tendency toward chemisorption for hydrogen atoms and physical adsorption for H 2 molecules at these sites. Furthermore, two coadsorption configurations were formed by introducing H 2 molecules and hydrogen atoms into single adsorption configurations: namely H-TB1_H 2 -TN1TN2 and H 2 -TN2_H-TB1TN1TN3. In the case of hydrogen-based configuration, there is weak dissociation of the H 2 molecule, which does not facilitate hydrogen atom adsorption. However, adjacent hydrogen atoms tend to form stable dimers, while excess hydrogen atoms have a tendency to weakly chemisorb in the case of H 2 -based configuration. The pristine h-BN surface is more favorable for hydrogen atom migration compared to the h-BN(SW) surface due to its higher adsorption energy. On the h-BN(SW) surface, hydrogen atoms tend to migrate inward from the center of adjacent heptagonal boron nitride rings while coadsorption has a minimal impact on their vertical migration as well as that of H 2 molecules. This work provides theoretical insights into the H/H 2 trace gas interaction during h-BN wafer-level fabrication for memristor devices.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Single Adsorption Of Hydrogen Atom and Hmentioning

confidence: 98%

Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor

Ding,

Chen,

Yang

et al. 2024

ACS Omega

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“…In addition, we also calculated the absorption energy of each system. Absorption energy indicates the strength of the C-H bond interaction when the C-monovalent has hydrogen interstitials using the equation as follows [35,36].…”

Section: Methodsmentioning

confidence: 99%

Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory

Fajariah,

Fadlliyanai,

Purnawati

et al. 2024

Trends Sci

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We discover a unique structural-modified diamond that exhibits similar symmetry and band gap energy to that of the pure diamond. We study a complex carbon-vacancy-hydrogen in the diamond using the density-functional-theory method. The defective models are created by adding H-interstitial (Hi, where i = 1, 2, 3 and 4) in the 3D diamond C-monovacancy. The result shows that carbon-vacancy-hydrogen defects significantly decreased the symmetry from Td to C2V. Likewise, the volumetric size of the systems is widening up to 48.70 %, while the optimized band gap energies are narrowing. Additional states appeared in the C-monovacancy, H1-V, H2-V, and H3-V systems which further improved electron mobility. The Hi compensates the C-monovacancy which further serves as a deep donor. Interestingly, H4-V exhibits similar symmetry and band gap energy to that of the pure diamond, but its volumetric size is 48.70 % wider. HIGHLIGHTS Study of complex carbon-vacancy-hydrogen defects through density-functional-theory calculations Discover a unique structural-modified diamond that is 48.70 % wider than the pure diamond, but exhibits similar symmetry and band gap energy. Complex carbon-vacancy-hydrogen defects significantly lower the symmetries, widening the volumetric sizes, and narrowing the band gap energies. The H-interstitial acts as a deep donor. GRAPHICAL ABSTRACT

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“…283 The hydrogen adsorption on the B atom is consistently found to be substantially more favorable than the N atom, which is in excellent agreement with other calculations. [284][285][286] The adsorption energy typically rises as the adsorption site gets nearer to the GB and reaches a maximum at the intermediate neighborhood of the GBs. This outcome unequivocally demonstrates that the GB is more active aer hydrogen etching.…”

Section: Lateral Growth Of H-bn Islandsmentioning

confidence: 99%

Growth mechanisms of monolayer hexagonal boron nitride (h-BN) on metal surfaces: theoretical perspectives

et al. 2023

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Hydrogen and Water Adsorptions on Monolayer Hexagonal Boron Nitride (h-BN): The First-Principles Calculations

Cited by 3 publications

References 22 publications

Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor

Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor

Structural, Energetic, and Electronic Properties of H-Interstitial in C-Monovacancy: A First-Principles Density Functional Theory

Growth mechanisms of monolayer hexagonal boron nitride (h-BN) on metal surfaces: theoretical perspectives

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