Yuanfeng Xu

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

Borophene (a two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principles calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. Finally, the thermodynamic properties are investigated based on the phonon properties.

Stability and strength of atomically thin borophene from first principles calculations

ABSTRACT A new 2D material, borophene, has been grown successfully recently on single crystal Ag substrates. Three main structures have been proposed (, and striped borophene). However, the stability of three structures is still in debate. Using first principles calculations, we examine the dynamical, thermodynamical and mechanical stability of , and striped borophene. Free-standing and borophene is dynamically, thermodynamically and mechanically stable, while striped borophene is dynamically and thermodynamically unstable due to high stiffness along a direction. The origin of high stiffness and high instability in striped borophene along a direction can both be attributed to strong directional bonding. Our work shows a deep connection between stability and strength, and helps researchers to estimate accurately the mechanical performance of 2D materials. GRAPHICAL ABSTRACT IMPACT STATEMENT A benchmark for examining the relative stability of different structures of borophene is provided. Strong directional bonding in striped borophene leads to high stiffness and high brittleness.

Heat transport in RbFe 2 As 2 single crystals: Evidence for nodal superconducting gap

The in-plane thermal conductivity of iron-based superconductor

Phonon transport properties of two-dimensional group-IV materials from ab initio calculations

{\mathrm{RbFe}}_{2}{\mathrm{As}}_{2}

First-Principles Prediction of Ultralow Lattice Thermal Conductivity of Dumbbell Silicene: A Comparison with Low-Buckled Silicene

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First-principles study on the electronic, optical, and transport properties of monolayer α - and β -GeSe

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First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes

2.1 K) was measured down to 100 mK. In zero field, the observation of a significant residual linear term

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC2 by strain-engineering: electronic structure and chemical bonding analysis

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First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes: First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes

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First-principle calculations of phononic, electronic and optical properties of monolayer arsenene and antimonene allotropes

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