Showing papers by "Xiang-Feng Zhou published in 2016"

Strain effects on borophene: ideal strength, negative Possion’s ratio and phonon instability

Abstract: Very recently, two-dimensional (2D) boron sheets (borophene) with rectangular structures were grown successfully on single crystal Ag(111) substrates (Mannix et al 2015 Science 350 1513). The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N m−1 and 12.98 N m−1 in a and b directions, respectively. However, its critical strain was found to be small. In the a direction, the critical value is only 8%, which, to the best of our knowledge, is the lowest among all studied 2D materials. Our numerical results show that the tensile strain applied in the b direction enhances the bucking height of borophene resulting in an out-of-plane negative Poisson's ratio, which makes the boron sheet show superior mechanical flexibility along the b direction. The failure mechanism and phonon instability of monolayer borophene were also explored.

The Ideal Tensile Strength and Phonon Instability of Borophene

Abstract: Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N/m and 12.98 N/m in a and b directions, respectively.However, its critical strain was found to be small. In a direction, the critical value is only 8%, which, to the best of our knowledge, is the lowest among all studied 2D materials.Our numerical results show that the tensile strain applied in b direction enhances the bucking height of borophene resulting in an out-of-plane negative Poisson's ratio, which makes the boron sheet show superior mechanical flexibility along b direction.The failure mechanism and phonon instability of monolayer borophene were also explored.

Two-dimensional magnetic boron

Abstract: We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as $M$-boron) by using ab initio evolutionary methodology. $M$-boron is entirely composed of ${\mathrm{B}}_{20}$ clusters in a hexagonal arrangement. Most strikingly, the highest valence band of $M$-boron is isolated, strongly localized, and quite flat, which induces spin polarization on either cap of the ${\mathrm{B}}_{20}$ cluster. This flat band originates from the unpaired electrons of the capping atoms and is responsible for magnetism. $M$-boron is thermodynamically metastable and is the first magnetic 2D form of elemental boron.

Superconductivity of novel tin hydrides (Sn(n)H(m)) under pressure.

Abstract: With the motivation of discovering high-temperature superconductors, evolutionary algorithm USPEX is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH4, new hydrides SnH8, SnH12 and SnH14 are found to be thermodynamically stable at high pressure. Dynamical stability and superconductivity of tin hydrides are systematically investigated. I4m2-SnH8, C2/m-SnH12 and C2/m-SnH14 exhibit higher superconducting transition temperatures of 81, 93 and 97 K compared to the traditional compound SnH4 with Tc of 52 K at 200 GPa. An interesting bent H3-group in I4m2-SnH8 and novel linear H in C2/m-SnH12 are observed. All the new tin hydrides remain metallic over their predicted range of stability. The intermediate-frequency wagging and bending vibrations have more contribution to electron-phonon coupling parameter than high-frequency stretching vibrations of H2 and H3.

Prediction of a new ground state of superhard compound B6O at ambient conditions.

Abstract: Boron suboxide B6O, the hardest known oxide, has an Rm crystal structure (α-B6O) that can be described as an oxygen-stuffed structure of α-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two oxygen atoms occupying all octahedral voids in it. Here we show a new ground state of this compound at ambient conditions, Cmcm-B6O (β-B6O), which in all quantum-mechanical treatments that we tested comes out to be slightly but consistently more stable. Increasing pressure and temperature further stabilizes it with respect to the known α-B6O structure. β-B6O also has a slightly higher hardness and may be synthesized using different experimental protocols. We suggest that β-B6O is present in mixture with α-B6O, and its presence accounts for previously unexplained bands in the experimental Raman spectrum.

Low-dimensional boron: searching for Dirac materials

Abstract: Two-dimensional (2D) boron, as an analog of graphene, can serve as a building block for fullerenes, nanotubes, and nanoribbons. Understanding its structure and stability is a prerequisite for studi...

Prediction of a new ground state of superhard compound B6O at ambient conditions

Abstract: Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\alpha}-B6O) that can be described as an oxygen-intercalated structure of {\alpha}-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two oxygen atoms occupying all octahedral voids in it. Here we show a new ground state of this compound at ambient conditions, Cmcm-B6O (\b{eta}-B6O), which in all quantum-mechanical treatments that we tested (GGA, LDA, and hybrid functional HSE06) comes out to be slightly but consistently more stable. Increasing pressure and temperature further stabilize it with respect to the known {\alpha}-B6O structure. \b{eta}-B6O also has a slightly higher hardness and may be synthesized using different experimental protocols. We suggest that \b{eta}-B6O is present in mixture with {\alpha}-B6O, and its presence accounts for previously unexplained bands in the experimental Raman spectrum.