Achieving a direct band gap in oxygen functionalized-monolayer scandium carbide by applying an electric field

Lee, Youngbin; Hwang, Yubin; Cho, Sung Beom; Chung, Yong‐Chae

doi:10.1039/c4cp03811h

Cited by 87 publications

(55 citation statements)

References 53 publications

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“…At a critical tensile strain, the indirect band gap tansfers to a direct one. In addition, they found that Sc 2 CO 2 could also experience an indirect-to-direct band gap transition under an external electric field, due to the distinction of the responses of each point in the lowest conduction band to the electric field [45].…”

Section: Electronic Propertiesmentioning

confidence: 98%

Recent advances in MXene: Preparation, properties, and applications

2015

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Owing to the exceptional properties of graphene, intensive studies have been carried out on novel two-dimensional (2D) materials. In the past several years, an elegant exfoliation approach has been used to successfully create a new family of 2D transition metal carbides, nitrides, and carbonitrides, termed MXene, from layered MAX phases. More recently, some unique properties of MXene have been discovered leading to proposals of potential applications. In this review, we summarize the latest progress in development of MXene from both a theoretical and experimental view, with emphasis on the possible applications.

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Section: Electronic Propertiesmentioning

confidence: 98%

Recent advances in MXene: Preparation, properties, and applications

2015

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“…4 shows the projected density of states and projected band structures for Ti 2 C, Ti 2 CF 2 , and Ti 2 CO 2 . It has also been shown that the band gap of Ti 2 CO 2 and Sc 2 CO 2 can be significantly varied by applying either strain [117,118] or external electric field [119,120].…”

Section: Topologically Trivial Metals and Semiconductorsmentioning

confidence: 99%

Electronic properties and applications of MXenes: a theoretical review

et al. 2017

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Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.

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“…The MXenes have already found applications in Li ion batteries and high volumetric capacitors [27][28][29][30][31][32], transparent conductive electrodes [33], in electronic devices with high electron mobilities [34], filler in polymeric composites [35], purifier [36], and suitable substrates for dyes [37]. Theoretically, many applications were proposed for the MXenes in the electronic [38][39][40][41][42][43][44], magnetic [45], and thermoelectric [38,46], devices. Some of the MXenes are topological insulators [47,48].…”

Section: Introductionmentioning

confidence: 99%

Nearly free electron states in MXenes

et al. 2016

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Using a set of first-principles calculations, we studied the electronic structures of two-dimensional transition metal carbides and nitrides, so called MXenes, functionalized with F, O, and OH. Our projected band structures and electron localization function analyses reveal the existence of nearly free electron (NFE) states in variety of MXenes. The NFE states are spatially located just outside the atomic structure of MXenes and are extended parallel to the surfaces. Moreover, we found that the OH-terminated MXenes offer the NFE states energetically close to the Fermi level. In particular, the NFE states in some of the OHterminated MXenes, such as Ti2C(OH)2, Zr2C(OH)2, Zr2N(OH)2, Hf2C(OH)2, Hf2N(OH)2, Nb2C(OH)2, and Ta2C(OH)2, are partially occupied. This is in remarkable contrast to graphene, graphane, and MoS2, in which their NFE states are located far above the Fermi level and thus they are unoccupied. As a prototype of such systems, we investigated the electron transport properties of Hf2C(OH)2 and found that the NFE states in Hf2C(OH)2 provide almost perfect transmission channels without nuclear scattering for electron transport. Our results indicate that these systems might find applications in nanoelectronic devices. Our findings provide new insights into the unique electronic band structures of MXenes.Introduction:

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Achieving a direct band gap in oxygen functionalized-monolayer scandium carbide by applying an electric field

Cited by 87 publications

References 53 publications

Recent advances in MXene: Preparation, properties, and applications

Recent advances in MXene: Preparation, properties, and applications

Electronic properties and applications of MXenes: a theoretical review

Nearly free electron states in MXenes

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