Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study

Bafekry, A.; Faraji, Mehrdad; Fadlallah, Mohamed M.; Yaseen, Zaher Mundher; Khatibani, A. Bagheri; Sarsari, I. Abdolhosseini; Ghergherehchi, Mitra

doi:10.1039/d1cp03196a

Cited by 29 publications

(6 citation statements)

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“…Two-dimensional (2D) materials have attracted extensive research interest due to their excellent electronic, optical, mechanical, and thermal properties, such as ultra-high carrier mobility, adjustable band structure, wide spectral response, and gas-sensing characteristics, which facilitate the ultra-fast and highly sensitive detection ability of gas sensors. − Sensitive gas detection has become increasingly important in toxic gas detection and environmental monitoring in recent years. − Due to the low sensitivity or high working temperature of traditional sensors, their applications are limited. The demand for new sensitive materials to improve sensitivity and solve the other problems of gas sensors is becoming increasingly urgent.…”

Section: Introductionmentioning

confidence: 97%

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

Cao

Liang

et al. 2022

ACS Appl. Nano Mater.

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Sensitive gas sensors are becoming increasingly important in toxic gas detection and environmental monitoring. The applications of conventional gas sensors are limited due to their low sensitivity or high operating temperature. MXenes with high conductivity are conducive to the rapid transmission of electrons and are suitable as highly sensitive NH3 gas sensors. Considering the limited research on the experimental details and sensing mechanism of MXene-based NH3 gas sensors, our research focuses on precisely controlling the atomic structure of MXenes to improve the performance of NH3 gas sensors. The atomic structures of a typical monolayer Ti3C2O2 MXene and its Ti-deficient counterpart as the NH3 gas sensor are systematically studied through first-principles calculations and the nonequilibrium Green’s function method. The Ti-deficient Ti3C2O2 MXene has a relatively stronger physical interaction with NH3 and is comparatively more suitable as a highly sensitive NH3 gas sensor. Atomic-level device simulations show that the current has a greater change when NH3 is adsorbed on the surface of Ti-deficient Ti3C2O2. These detailed calculations provide substantial theoretical support and a useful design scheme to improve the sensitivity of MXene-based gas sensors by deliberately introducing Ti vacancies in the MXene.

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Section: Introductionmentioning

confidence: 97%

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

Cao

Liang

et al. 2022

ACS Appl. Nano Mater.

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“…It is known that twodimensional (2D) materials possess unique atomic structures, high capacity, and unique electronic properties, which endow 2D materials have promising prospect as creditable anode materials in IBs [1,2,5,6]. One kind of the 2D nanomaterials MXenes are suitable electrode because of their interesting physicochemical properties, including a high specific surface area, flexible planar structure offering multiple anchoring sites, robust mechanical structures, and tunable electronic states [5,[7][8][9][10][11][12][13][14][15][16]. However, single transition metal MXenes (STMs) face some problems, such as high molar weight, which leads to low energy density, and many MXenes with early transition metals are not metallic and are not suitable as anode materials [17].…”

Section: Introductionmentioning

confidence: 99%

Bare W-based MXenes (WCrC and MoWC) anode with high specific capacity for Li and Mg-ion batteries

Zhou,

Shen,

et al. 2023

J. Phys. D: Appl. Phys.

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The emergence of double transition metal MXenes (DTMs) has addressed the challenges associated with the high molar weight and non-metallic characteristics of early transition metal MXenes. In this study, we investigate the performance of WCrC and MoWC, DTMs, as anodes in Li/Mg-ion batteries (LIBs/MIBs) using first-principles calculations. The synergistic effect between the dual metal terminals is analyzed. Our findings reveal that the W terminal provides good electronic conductivity, while the Mo/Cr terminal reduces the molar mass, leading to enhanced energy density. The theoretical capacitance values are 648.81 mAh g−1 (WCrC anode) and 551.82 mAh g−1 (MoWC anode) in LIB, and 432.54 mAh g−1 (WCrC anode) and 367.88 mAh g−1 (MoWC anode) in MIBs. Both anodes exhibit low diffusion barriers with 0.045 eV for Li and 0.079 eV for Mg. They also maintain structural rigidity throughout the battery cycle. This study highlights the crucial role of the dual metal transition terminal synergistic effect in MXenes, influencing adatom adsorption behavior, reducing molar mass, and lowering diffusion barriers. These results contribute to the advancement of MXene surface engineering and offer valuable insights for battery research.

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“…), graphene-like buckled 2D materials (silicene, germanene, arsenene, phosphorene, tinene, antimonene, etc. ), transition metal dichalcogenides (TMDs), and layered semiconductors that are being explored at the current moment. − Recently groups II–IV, III–V, and IV–IV semiconductors have been drawing incredible research interest due to their promising electronic and optical properties. − …”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on Lithium Intercalation in Traditional Semiconductors Leading to Investigation of Structural Stability and Thermoelectric Properties of Their 2D Structures

Devi

Mahendiran

Srinivasan

et al. 2023

ACS Appl. Electron. Mater.

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In this study, we systematically investigated the lithium intercalation into nearly 30 traditional wurtzite phase semiconducting group II–VI, III–V, and IV–IV compounds. As a result, the compounds formed different structural types of layers, i.e., monolayer, bilayer, ladder-type, ribbon-type, and unexfoliated type. In addition, we correlated the reaction’s progress using each of their bulk Pauling ionic radii. After that, 20 exfoliated layers of compounds were studied. As an outcome of these calculations, they can be classified into three distinct 2D layers, which are monolayer (ML), double layer honeycomb (DLHC), and double layer square lattice (DLSL). By using the first-principles calculations to study the structural, mechanical, dynamical, electronic, and thermoelectric properties of 20 2D layers in order to determine their distinctive characteristics, our results show that most of these 2D layers are dynamically and mechanically stable. Electronic properties show that ML and DLHS structures exhibit a semiconducting nature, while the DLSL structure shows a high conducting nature. Finally, the thermoelectric behavior reveals that 20 2D layers possess outstanding figures of merit (ZT) in the range of 0.5–1.0 at 300 K, thereby they can be used as thermoelectric applications.

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Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study

Abstract: The 2D form of the BeO sheet has been successfully prepared [Hui Zhang et al., ACS Nano 2021, 15, 2497]. Motivated by these exciting experimental results on 2D layered BeO...

Cited by 29 publications

References 50 publications

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

Bare W-based MXenes (WCrC and MoWC) anode with high specific capacity for Li and Mg-ion batteries

First-Principles Study on Lithium Intercalation in Traditional Semiconductors Leading to Investigation of Structural Stability and Thermoelectric Properties of Their 2D Structures

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Effect of adsorption and substitutional B doping at different concentrations on the electronic and magnetic properties of a BeO monolayer: a first-principles study

Abstract: The 2D form of the BeO sheet has been successfully prepared [Hui Zhang et al., ACS Nano 2021, 15, 2497]. Motivated by these exciting experimental results on 2D layered BeO...

Cited by 29 publications

References 50 publications

First-Principles Study of Ti-Deficient Ti3C2 MXene Nanosheets as NH3 Gas Sensors

First-Principles Study of Ti-Deficient Ti3C2 MXene Nanosheets as NH3 Gas Sensors

Bare W-based MXenes (WCrC and MoWC) anode with high specific capacity for Li and Mg-ion batteries

First-Principles Study on Lithium Intercalation in Traditional Semiconductors Leading to Investigation of Structural Stability and Thermoelectric Properties of Their 2D Structures

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First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors

First-Principles Study of Ti-Deficient Ti₃C₂ MXene Nanosheets as NH₃ Gas Sensors