Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Zhang, Heng; Guégan, Frédéric; Yu, Shuyin; Frapper, Gilles

doi:10.1039/d1ra04997f

Cited by 5 publications

(7 citation statements)

References 90 publications

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“…Looking carefully to the crystal structure of a ZrX 3 monolayer, two different types of X atoms can be identified: surface X atoms, which exist in pairs (X 2 ), and the internal ones, which contribute to the inter-chain binding and only coordinate with the Zr atom. Our calculated bond lengths for X 2 were 2.07, 2.38, and 2.83 Å, which are only slightly different than the typical values for single covalent S-S, Se-Se, and Te-Te bonds [25,26]. According to Bader charge analysis, Zr atoms are positively charged and transfer electrons to the surface and internal chalcogen X atoms, indicating that electrostatic interactions play a key role in keeping the structural integrity of ZrX 3 monolayers.…”

Section: Resultscontrasting

confidence: 78%

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

et al. 2022

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In a recent advance, zirconium triselenide (ZrSe3) nanosheets with anisotropic and strain-tunable excitonic response were experimentally fabricated. Motivated by the aforementioned progress, we conduct first-principle calculations to explore the structural, dynamic, Raman response, electronic, single-layer exfoliation energies, and mechanical features of the ZrX3 (X = S, Se, Te) monolayers. Acquired phonon dispersion relations reveal the dynamical stability of the ZrX3 (X = S, Se, Te) monolayers. In order to isolate single-layer crystals from bulk counterparts, exfoliation energies of 0.32, 0.37, and 0.4 J/m2 are predicted for the isolation of ZrS3, ZrSe3, and ZrTe3 monolayers, which are comparable to those of graphene. ZrS3 and ZrSe3 monolayers are found to be indirect gap semiconductors, with HSE06 band gaps of 1.93 and 1.01 eV, whereas the ZrTe3 monolayer yields a metallic character. It is shown that the ZrX3 nanosheets are relatively strong, but with highly anisotropic mechanical responses. This work provides a useful vision concerning the critical physical properties of ZrX3 (X = S, Se, Te) nanosheets.

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Section: Resultscontrasting

confidence: 78%

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

et al. 2022

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“…The advent of 2D semiconductors has raised prospects in optics and photonics, enabling opportunities for building next-generation devices. − The 2D semiconductor family encompasses a vast array of inorganic and hybrid organic–inorganic materials, with bandgaps ranging from mid-infrared (mid-IR) to blue wavelengths. This diversity covers a large spectral range for optics and photonics. , Figure a provides a summary of the bandgap range for selected members of the 2D semiconductor family, from bulk to monolayer thicknesses. − Ranging from elemental tellurides to compound materials, such as TMDCs, metal monochalcogenide (MMCs), and 2D halide perovskites, this extensive family covers a significant portion of the solar spectrum, enabling a broad spectrum of optoelectronic applications.…”

Section: D Photonicsmentioning

confidence: 99%

“…As a guide, a spectral window with an energy scale is also plotted. Bandgap values are adapted from refs − . (b) Band diagram of selected 2D semiconductors for bulk and ML.…”

Section: D Photonicsmentioning

confidence: 99%

Can 2D Semiconductors Be Game-Changers for Nanoelectronics and Photonics?

Song,

Rahaman,

Jariwala

2024

ACS Nano

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2D semiconductors have interesting physical and chemical attributes that have led them to become one of the most intensely investigated semiconductor families in recent history. They may play a crucial role in the next technological revolution in electronics as well as optoelectronics or photonics. In this Perspective, we explore the fundamental principles and significant advancements in electronic and photonic devices comprising 2D semiconductors. We focus on strategies aimed at enhancing the performance of conventional devices and exploiting important properties of 2D semiconductors that allow fundamentally interesting device functionalities for future applications. Approaches for the realization of emerging logic transistors and memory devices as well as photovoltaics, photodetectors, electro-optical modulators, and nonlinear optics based on 2D semiconductors are discussed. We also provide a forward-looking perspective on critical remaining challenges and opportunities for basic science and technology level applications of 2D semiconductors.

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“…The large surface areas and special physicochemical properties of two-dimensional (2D) materials make them attractive anode candidates for alkali-metal ion batteries. − So far, 2D materials can be used for the alkali-metal ion batteries and mainly include nonmetallic materials, transition metal compounds, and various heterojunctions. − Among the discovered 2D materials, borophene (i.e., crystalline 2D boron sheets) exhibits large adsorption energy and ultrahigh theoretical capacity for alkali-metal ions because of it small atomic mass, high surface activity, and the electron-deficient characteristic; furthermore, the metallic properties of borophene make it a good electron conductor to serve as an anode in the ion battery . The special puckered structures of borophene create extremely low alkali-metal-ion diffusion energy barriers and allow for ultrafast diffusion of these alkali-metal ions .…”

Section: Introductionmentioning

confidence: 99%

Prediction of Two-dimensional B₉ as High-performance Anode Material for Li/Na/K-ion Batteries

Song,

Di,

Wang

et al. 2023

J. Phys. Chem. C

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Lithium-ion batteries (LIBs) have been widely used as energy storage devices in recent years. Meanwhile, sodium-ion batteries (SIBs) and potassium-ion batteries (PIBs) are new alternatives to LIBs with similar electrochemical properties but with higher capacities, lower costs, and lower toxicity. Nevertheless, a major challenge in the development of LIBs, SIBs, and PIBs is finding anode materials with high energy densities and fast charging− discharging rates. Here, the electronic properties of a novel B 9 monolayer and its potential as a novel anode candidate for LIBs, SIBs, and PIBs have been investigated using first-principles calculations. The B 9 monolayer demonstrates good thermal, dynamic, and mechanical stability, indicating its ability to exist stably at room temperature. Furthermore, the lower adsorption energy of the oxygen molecule on the B 9 monolayer compared to that of β 12 and χ 3 borophene suggests that the B atom within the B 9 monolayer may possess certain antioxidant properties similar to those of β 12 and χ 3 borophene. Additionally, its intrinsic metallicity makes it an excellent electrical conductor during LIBs/SIBs/PIBs cycles. In addition, Li, Na, and K have negative adsorption energies, which hinder the formation of dendrites on the B 9 monolayer. Upon the adsorption of Li and Na atoms, a puckered structure is formed on the original B 9 -plane structure, which further lowers the diffusion barrier of Li and Na atoms. Remarkably, the B 9 monolayer has very low diffusion barriers of only 0.14/0.04/0.05 eV for Li, Na, and K, respectively, and serves as the anode for LIB, SIB, and PIB with a high theoretical storage capacity of around 2437.62/1029.61/582.01 mA h g −1 , and low open-circuit voltage about 0.37/0.17/0.22 V. The excellent electrochemical performances of B 9 are comparable or superior to other borophene, phosphorene, and other known electrode materials, suggesting that the B 9 monolayer has the potential to be a novel candidate anode material in LIBs/SIBs/PIBs.

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Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Abstract: By using evolutionary algorithms-DFT calculations, 5 novel Te allotropes, including three 2D Te phases with 3- and 4-coordinated Te centres were proposed. Their viability, bonding, and electronic properties are further assessed.

Cited by 5 publications

References 90 publications

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

Can 2D Semiconductors Be Game-Changers for Nanoelectronics and Photonics?

Prediction of Two-dimensional B₉ as High-performance Anode Material for Li/Na/K-ion Batteries

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Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Abstract: By using evolutionary algorithms-DFT calculations, 5 novel Te allotropes, including three 2D Te phases with 3- and 4-coordinated Te centres were proposed. Their viability, bonding, and electronic properties are further assessed.

Cited by 5 publications

References 90 publications

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

Can 2D Semiconductors Be Game-Changers for Nanoelectronics and Photonics?

Prediction of Two-dimensional B9 as High-performance Anode Material for Li/Na/K-ion Batteries

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Prediction of Two-dimensional B₉ as High-performance Anode Material for Li/Na/K-ion Batteries