Effect of vacancy defect on optoelectronic properties of monolayer tungsten diselenide

Cui, Zhen; Ke, Xizheng; Li, Enling; Wang, Xia; Ding, Yingchun; Liu, Tong; Li, Meiqin; Zhao, Binyue

doi:10.1007/s11082-017-1266-2

Cited by 134 publications

(1 citation statement)

References 38 publications

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“…The pseudopotentials utilized the valence states of 3p4s3d, 2s 2 2p 5 , and 2s 2 2p 2 for Sc, F, and C, respectively [40]. The projector-augmented wave method was used to describe the interactions between the valence electrons and ionic cores [41,42]. In order to simulate the isolated monolayers, a large vacuum space over 20 Å was used to avoid the interaction between the MXene layers.…”

Section: Computational Detailmentioning

confidence: 99%

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Cui

et al. 2021

Int J of Quantum Chemistry

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Two-dimensional (2D) MXene materials have attracted much attention in recent years because of their excellent properties. In this paper, we theoretically investigated the quantum capacitance, electronic and optical properties of pristine Sc 2 CF 2 and the vacancy-doping Sc 2 CF 2 monolayers by first principles calculations. Pristine Sc 2 CF 2 is the most stable structure among the four investigated systems according to the analysis of binding energy, and the introduction of vacancy does not improve the stability of the system. The introduction of vacancy produced the defect energy levels, which pass through the Fermi energy level and result in the semiconductormetal transition. For Pristine Sc 2 CF 2 , the introduction of V Sc results in the strong magnetism with 1.0 μ B , which is mainly from the contribution of C-p z , Sc-d z2 , Sc-d xz states. The analysis of optical properties indicates that the introduction of the vacancy not only makes the system more sensitive to the infrared light, but also improves the reflectivity, especially in the infrared region. The introduction of vacancy improves the C diff of the systems at 0 V, and drastically increases the maximum C int of the vacancy-doping systems. Charge transfer is further explored. K E Y W O R D S electronic properties, first-principle calculations, optical properties, Sc 2 CF 2 MXene, vacancy defect 1 | INTRODUCTION With the rapid development of science and technology, the discovery of new functional materials plays an increasingly prominent role in scientific research [1]. Two-dimensional materials have attracted more and more attention because of their different characteristics from other materials [2]. Compared with other materials, 2D materials have superior electronic structure and physical properties [3]. 2D materials are proposed with the successful separation of graphene in 2004 [4, 5]. Some other 2D materials were later discovered, such as transition metal dichalcogenides (TMDs) [6] and layered double hydroxides (LDHs) [7]. The excellent properties of these materials make them show potential applications in energy storage [8], adsorption [9], catalysis [10,11], photoelectricity [12] and so on. However, there are some shortcomings in the practical application of these materials. Monolayer graphene has high carrier mobility, large specific surface area, excellent mechanical strength [13], but the characteristics of zero bandgap of graphene hinders its applications in nanoelectronics and optoelectronic devices [14]. Although MoS 2 (TMDs) has good semiconductor properties, the low carrier mobility cannot meet the requirements of high-speed electronic devices [15]. Therefore, it is necessary to design or find other materials with excellent properties to satisfy the requirement of electronic devices.MXene, a new large family of 2D materials, was exfoliated from ternary layered transition metal carbides and nitrides MAX (M n + 1 AX n , n = 1-3) phases by etching the intercalated "A" layers, where M represents a transition metal, X is a carbon or nitroge...

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Section: Computational Detailmentioning

confidence: 99%

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Cui

et al. 2021

Int J of Quantum Chemistry

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Research on the classification of early‐stage brain edema by combining intrinsic optical signal imaging and laser speckle contrast imaging

Zhang,

Qi,

et al. 2024

Journal of Biophotonics

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The early detection and pathological classification of brain edema are very important for symptomatic treatment. The dual‐optical imaging system (DOIS) consists of intrinsic optical signal imaging (IOSI) and laser speckle contrast imaging (LSCI), which can acquire cerebral hemodynamic parameters of mice in real‐time, including changes of oxygenated hemoglobin concentration (), deoxyhemoglobin concentration (ΔCHbR) and relative cerebral blood flow (rCBF) within the field of view. The slope sum of , ΔCHbR and rCBF was proposed to classify vasogenic edema (VE) and cytotoxic edema (CE). The slope sum values in the VE and CE group remain statistically different and the classification results provide higher accuracy of more than 93% for early brain edema detection. In conclusion, the differences of hemodynamic parameters between VE and CE in the early stage were revealed and the method helps in the classification of early brain edema.

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DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

et al. 2021

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Effect of vacancy defect on optoelectronic properties of monolayer tungsten diselenide

Cited by 134 publications

References 38 publications

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

Research on the classification of early‐stage brain edema by combining intrinsic optical signal imaging and laser speckle contrast imaging

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

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Effect of vacancy defect on optoelectronic properties of monolayer tungsten diselenide

Cited by 134 publications

References 38 publications

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc2CF2 monolayer

Research on the classification of early‐stage brain edema by combining intrinsic optical signal imaging and laser speckle contrast imaging

DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine

Contact Info

Product

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The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer

The effect of vacancy defect on quantum capacitance, electronic and magnetic properties of Sc₂CF₂ monolayer