New two-dimensional V-V binary compounds with a honeycomb-like structure: a first-principles study

Xiao, Wen‐Zhi; Xiao, Gang; Rong, Qing‐Yan; Wang, Lingling

doi:10.1088/2053-1591/aab06c

Cited by 41 publications

(23 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…As shown in Figure c, no imaginary frequency is observed in the phonon spectra, indicating that their atomic structures are dynamically stable . Furthermore, AIMD simulations also show their high stability that atomic structures do not spontaneously reshape during the simulations at room temperature and even up to 1000 K . In addition, using first‐principles cluster‐expansion method in combination with canonical Monte Carlo simulation further confirms the good phase stability of SbAs monolayer under various temperatures .…”

Section: Theoretical Design Of 2d V‐v Binary Materialsmentioning

confidence: 64%

2D V‐V Binary Materials: Status and Challenges

et al. 2019

View full text Add to dashboard Cite

The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adma.201902352. 2D phosphorene, arsenene, antimonene, and bismuthene, as a fast-growing family of 2D monoelemental materials, have attracted enormous interest in the scientific community owing to their intriguing structures and extraordinary electronic properties. Tuning the monoelemental crystals into bielemental ones between group-VA elements is able to preserve their advantages of unique structures, modulate their properties, and further expand their multifunctional applications. Herein, a review of the historical work is provided for both theoretical predictions and experimental advances of 2D V-V binary materials. Their various intriguing electronic properties are discussed, including band structure, carrier mobility, Rashba effect, and topological state. An emphasis is also given to their progress in fabricated approaches and potential applications. Finally, a detailed presentation on the opportunities and challenges in the future development of 2D V-V binary materials is given.

show abstract

Section: Theoretical Design Of 2d V‐v Binary Materialsmentioning

confidence: 64%

2D V‐V Binary Materials: Status and Challenges

et al. 2019

View full text Add to dashboard Cite

show abstract

“…47,48 Bismuthene's optical properties have not been vastly investigated yet, with only a few recent examples of electric field applications or its potential as a photonic-based device, 45,[49][50][51] hence the light-matter interaction within 2D bismuthene remains an area of interest. While the dynamical stability, electronic structure and topological features of SL BiSb binary compounds have been studied actively, 34,35,[52][53][54][55][56] very little is known about their optical properties. Stable binary compounds of 2D BiSb were systematically investigated from first-principles by Xiao et al, 52 who found few stable aw-BiSb alloy structures, one of them having a direct HSE band gap of 0.43 eV.…”

Section: Current State Of the Problemmentioning

confidence: 99%

“…While the dynamical stability, electronic structure and topological features of SL BiSb binary compounds have been studied actively, 34,35,[52][53][54][55][56] very little is known about their optical properties. Stable binary compounds of 2D BiSb were systematically investigated from first-principles by Xiao et al, 52 who found few stable aw-BiSb alloy structures, one of them having a direct HSE band gap of 0.43 eV. Regarding the effects of strain on the electronic band structure and stability of SL BiSb, the compound turned out to be a semiconductor with a direct band gap as well, reducing under strain, and undergoing a direct-indirect-metal transition when compressive strain is applied.…”

Section: Current State Of the Problemmentioning

confidence: 99%

“…Having investigated the properties of pristine antimonene and bismuthene in detail, we turn our attention to the stable allotropes of SL BiSb binary compounds. 34,35,44,[52][53][54][55][56] Analogous to its pristine components, we focus on two different stable phases of the BiSb compound, namely the hb and aw allotropes. We investigate their electronic and optical properties using the HSE-SOC approach.…”

Section: Electronic and Optical Properties Of Hb-bisb And Aw-bisb Binmentioning

confidence: 99%

See 1 more Smart Citation

Structure dependent optoelectronic properties of monolayer antimonene, bismuthene and their binary compound

Kecik

Özçelik

Durgun

et al. 2019

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…In addition to single-element monolayers of group-VA, the recent emergence of their stable binary compounds with tuned electrical and thermal properties has opened up a broad avenue of nanoelectronic and thermoelectric applications [15,16]. A recent theoretical study by Xiao et al [15] revealed that there are 26 stable 2D binary alloys in which their components are from elements of group-VA, including P, As, Bi, and Sb. Based on their results, all of these nanostructures are semiconductors with electronic band gap ranging from 0.06 eV to 2.52 eV.…”

Section: -Introductionmentioning

confidence: 99%

Phonon thermal transport in β−NX(X=P,As,Sb)

2019

View full text Add to dashboard Cite

The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel -NX (X=P, As, Sb) monolayers are investigated using a first-principles density functional theory (DFT) study based on the full solution of the linearized Peierls-Boltzmann transport equation (PBTE). The results show that the room temperature thermal conductivities of -NP, -NAs, and -NSb are about 1.1, 5.5, and 34.0 times higher than those of single-element -P, -As, and -Sb monolayers, respectively. The phonon transport analysis reveals that higher phonon group velocities as well as phonon lifetimes are responsible for such an enhancement in the lattice thermal conductivities of -NX (X=P, As, Sb) binary compounds compared to single-element group-VA monolayers. We found that -NP has the minimum thermal conductivity among -NX (X=P, As, Sb) monolayers, while it has the minimum average atomic mass, which is in contrast with the common assumption that lower mass systems exhibit higher thermal conductivities. This work demonstrates the trade-off between harmonic and anharmonic phonon properties in determining the variation of the thermal conductivity among -NX (X=P, As, Sb) monolayers. The higher anharmonicity in -NP is found to be responsible for the lower thermal conductivity of this monolayer.

show abstract

New two-dimensional V-V binary compounds with a honeycomb-like structure: a first-principles study

Cited by 41 publications

References 56 publications

2D V‐V Binary Materials: Status and Challenges

2D V‐V Binary Materials: Status and Challenges

Structure dependent optoelectronic properties of monolayer antimonene, bismuthene and their binary compound

Phonon thermal transport in β−NX(X=P,As,Sb)

Contact Info

Product

Resources

About