Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight

Du, Wenzheng; Zhao, Chenhao; Liu, Kunpeng; Li, Hu; Chen, Yougen; Bai, Yuanyuan; Ahuja, Rajeev; Qian, Zhao

doi:10.1016/j.cplett.2020.137592

Cited by 13 publications

(3 citation statements)

References 22 publications

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“…The strength of gas molecule adsorption on solid surfaces is determined by the absolute value of the adsorption energy and the size of the adsorption distance [ 52 , 53 ]. Generally, a larger absolute value of adsorption energy and a smaller adsorption distance indicate a stronger interaction between gas molecules and solid surfaces, resulting in a more stable adsorption phenomenon.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO2 gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO2 gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO2 gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material’s work function, suggesting the potential application of these two materials as catalysts.

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Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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“…The experimental researches of AlN nanosheets have been widely reported [183][184][185][186][187][188][189][190][191][192][193][194], based on which thebased materials have been applied in many fields, such as resonators, FETs and electrode materials [195][196][197][198][199][200][201][202][203][204][205][206]. The dimensional-crossover-driven bandgap transition indicates that the 2D AlN is a semiconductor with indirect bandgap, whose bandgap size varies depending on the number of layers [207].…”

Section: D Alnmentioning

confidence: 99%

Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides

et al. 2022

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The two-dimensional (2D) metal nitrides (MNs), including group IIA nitrides, group IIIA nitrides, nitride MXene and other transition metal nitrides, exhibit unique electronic and magnetic characteristics. The 2D MNs have been widely studied by experimental and computational approaches and some of them have been synthesized. Herein we systematically reviewed the structural, electronic, thermal, mechanical, magnetic and optical properties of the 2D MNs that have been reported in recent years. Based on their unique properties, the related applications of 2D MNs on fields like electronics, spintronics, sensing, catalysis, and energy storage were discusszed. Additionally, the lattice structures and synthetic routes were also summarized as supplements of the research progress of 2D MNs family. Furthermore, we provided insights into the research prospects and future efforts that need to be made on 2D MNs.

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“…Some researchers have theoretically studied the properties of pure AlN nanosheets, including geometric structure [21], electronic structure [22], optical [23] and magnetic [24] properties. It is also found that 2 of 12 AlN nanosheets have good sensing performance for toxic gases such as CO, NO, SO 2 and NO 2 [25][26][27][28]. Like other two-dimensional materials, the properties of the AlN nanosheet can be greatly changed through modification, such as doping, decoration or vacancy-making [29][30][31].…”

Section: Introductionmentioning

confidence: 98%

Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

Zhang

Zhao

et al. 2020

Sustainability

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Through Density Functional Theory (DFT), we have unveiled the atomic structures, adsorption characteristics and electronic structures of the poisonous and explosive vapor, m-dinitrobenzene (m-DNB), on pure, defective and various doped AlN nanosheets from a physical perspective. It is found that the adsorption energy, band gap change and sensitivity to the vapor are significantly increased through atomic-scale modification of the nanosheet. The AlN monolayer with Al-N divacancy has the largest adsorption energy and has potential to be utilized as adsorption or filtration materials for m-DNB vapor. The Si-doped AlN nanosheet possesses a much larger band gap change (−0.691 eV) than the pure nanosheet (−0.092 eV) after adsorption and has a moderate adsorption energy, which could be candidate material for explosive vapor sensing. This theoretical work is proposed to provide guidance and clue for experimentalists to develop more effective two-dimensional materials for environmental safety and sustainability.

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Defective and doped aluminum nitride monolayers for NO adsorption: Physical insight

Cited by 13 publications

References 22 publications

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Structures, properties and applications of two-dimensional metal nitrides: from nitride MXene to other metal nitrides

Poisonous Vapor Adsorption on Pure and Modified Aluminum Nitride Nanosheet for Environmental Safety: A DFT Exploration

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