First-principles study of the small molecule adsorption on the InSe monolayer

Ma, Dongwei; Ju, Weiwei; Tang, Yanan; Chen, Yue

doi:10.1016/j.apsusc.2017.07.198

Cited by 110 publications

(44 citation statements)

References 63 publications

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“…The calculated results in the following text are obtained based on these most favorable adsorption configurations. Recent studies have revealed that monolayer InSe, graphene, and blue phosphorus hold great promise for using in gas sensors [14, 33, 34]. In the present study, the calculated E a values of CO, H 2 O, and NH 3 are − 0.531, − 0.900, and − 1.069 eV (see Table 1), respectively, while they are − 0.120, − 0.173, and − 0.185 eV, respectively, for InSe [33].…”

Section: Resultsmentioning

confidence: 99%

“…Recent studies have revealed that monolayer InSe, graphene, and blue phosphorus hold great promise for using in gas sensors [14, 33, 34]. In the present study, the calculated E a values of CO, H 2 O, and NH 3 are − 0.531, − 0.900, and − 1.069 eV (see Table 1), respectively, while they are − 0.120, − 0.173, and − 0.185 eV, respectively, for InSe [33]. For CO, H 2 O, NH 3 , and NO on the surface of graphene, the calculated E a values are − 0.014, − 0.047, − 0.031, and − 0.029 eV, respectively [14].…”

Section: Resultsmentioning

confidence: 99%

“…The Q values for CO, H 2 O, H 2 S, NH 3 , SO 2 , and NO on the surface of PG are 0.023, 0.082, 0.133, 0.169, − 0.109, and − 0.03 e (see Table 1), respectively, indicating that gases of CO, H 2 O, H 2 S, and NH 3 donate electrons to PG while SO 2 and NO obtain electrons from PG. It is worth mentioning that the Q values of CO, H 2 O, NH 3 , and NO on the surface of InSe are 0.006, 0.014, − 0.025, and 0.018 e, respectively [33], and those for CO, H 2 O, NH 3 , and NO on the surface of graphene are 0.012, − 0.025, 0.027, and 0.018 e, respectively [14], indicating that the gain or loss of electrons of the gas molecules on PG is more obvious than that on InSe and graphene. Moreover, although chemical adsorption may occur between NO and PG, the charge transfer is only − 0.030 e. This can be explained by the fact that the Mulliken charge distributions of N and O atoms are quite different (see Table S2 in Additional file 1) before and after chemical adsorption.…”

Section: Resultsmentioning

confidence: 99%

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First-principles investigation of adsorption behaviors of small molecules on penta-graphene

et al. 2018

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The gas-adsorption behaviors of small molecules CO, H2O, H2S, NH3, SO2, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H2O, H2S, NH3, and SO2 are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H2O, H2S, NH3, SO2, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.Electronic supplementary materialThe online version of this article (10.1186/s11671-018-2687-y) contains supplementary material, which is available to authorized users.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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First-principles investigation of adsorption behaviors of small molecules on penta-graphene

et al. 2018

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“…Due to the excellent structural properties of 2D materials, it has attracted wide attention in the field of gas sensors. Ma et al [10] studied the small molecules (CO, H 2 O, NH 3 , N 2 , NO 2 , NO and O 2 ) adsorbed on the InSe monolayer and found that 2D InSe nanomaterials is a potential candidate for fabricating gas sensors. The study of Liang et al [11] showed that the affinity between Ga-doped graphene and gas molecules is stronger than that of pristine graphene.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

Wang

Huang

et al. 2019

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The structures and electronic properties of monolayer arsenene doped with Al, B, S and Si have been investigated based on first-principles calculation. The dopants have great influences on the properties of the monolayer arsenene. The electronic properties of the substrate are effectively tuned by substitutional doping. After doping, NO adsorbed on four kinds of substrates were investigated. The results demonstrate that NO exhibits a chemisorption character on Al-, B- and Si-doped arsenene while a physisorption character on S-doped arsenene with moderate adsorption energy. Due to the adsorption of NO, the band structures of the four systems have great changes. It reduces the energy gap of Al- and B-doped arsenene and opens the energy gap of S- and Si-doped arsenene. The large charge depletion between the NO molecule and the dopant demonstrates that there is a strong hybridization of orbitals at the surface of the doped substrate because of the formation of a covalent bond, except for S-doped arsenene. It indicates that Al-, B- and Si-doped arsenene might be good candidates as gas sensors to detect NO gas molecules owning to their high sensitivity.

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“…This is particularly valid for semiconductors and thermoelectric materials. The understanding of semiconductive and thermoelectric materials is increased by studying the density of states (DOS) [4][5][6]. The electronic structure close to the Fermi level in the DOS of a thermoelectric material can be affected by the introduction of defects or impurities, which in turn alter the conductivity (σ), and thus may improve the thermoelectric power factor (S 2 σ) and maximize the figure of merit (ZT).…”

Section: Introductionmentioning

confidence: 99%

The Effect of Point Defects on the Electronic Density of States of ScMN2-Type (M = V, Nb, Ta) Phases

2019

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ScMN2-type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb. They are narrow-bandgap semiconductors with potentially interesting thermoelectric properties. Point defects such as dopants and vacancies largely affect these properties, motivating the need to investigate these effects. In particular, asymmetric peak features in the density of states (DOS) close to the highest occupied state is expected to increase the Seebeck coefficient. Here, we used first principles calculations to study the effects of one vacancy or one C, O, or F dopant on the DOS of the ScMN2 phases. We used density functional theory to calculate formation energy and the density of states when a point defect is introduced in the structures. In the DOS, asymmetric peak features close to the highest occupied state were found as a result of having a vacancy in all three phases. Furthermore, one C dopant in ScTaN2, ScNbN2, and ScVN2 implies a shift of the highest occupied state into the valence band, while one O or F dopant causes a shift of the highest occupied state into the conduction band.

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First-principles study of the small molecule adsorption on the InSe monolayer

Cited by 110 publications

References 63 publications

First-principles investigation of adsorption behaviors of small molecules on penta-graphene

First-principles investigation of adsorption behaviors of small molecules on penta-graphene

Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study

The Effect of Point Defects on the Electronic Density of States of ScMN2-Type (M = V, Nb, Ta) Phases

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