arXiv subjects

Hezhu Shao

Publications and source records attributed to Hezhu Shao.

26 records · Page 2Linked to original sources

arXiv2016

Stability and Strength of Atomically Thin Borophene from First Principles Calculations

A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et al., Science}, 2015, \textbf{350}, 1513] [Feng \textit{et al., Nature Chemistry}, 2016, \textbf{advance online publication}]. Three main structures have been proposed ($β_{12}$, $χ_3$ 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 $β_{12}$, $χ_3$ and striped borophene. Free-standing $β_{12}$ and $χ_3$ 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. This work provides a benchmark for examining the relative stability of different structures of borophene.

cond-mat.mtrl-sci↗

arXiv2016

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

Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator Bi$_2$Te$_3$ and Sb$_2$Te$_3$, which displays semiconducting properties. By first principle calculations, we systematically investigate the phononic, electronic and optical properties of $α-$ and $β-$ allotropes of monolayer arsenene/antimonene. We investigate the dynamical stabilities of these four materials by considering the phonon dispersions. The obtained electronic structures reveal the direct band gap of monolayer $α-$As/Sb and indirect band gap of $β-$As/Sb. Significant absorption is observed in $α-$Sb, which can be used as a broad saturable absorber.

cond-mat.mtrl-sci↗

arXiv2016

Electronic, optical, and thermodynamic properties of borophene from first-principle calculations

Borophene (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-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transparency and high electrical conductivity in borophene makes it a promising candidate for future design of transparent conductors used in photovoltaics. Finally, the thermodynamic properties are investigated based on the phonon properties.

cond-mat.mes-hall↗

arXiv2016

A first-principles study on the phonon transport in layered BiCuOSe

First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated gruneisen parameter is 2.4~2.6 at room temperature, a fairly large value indicating a strong anharmonicity in BiCuOSe, which leads to its ultralow lattice thermal conductivity. The contribution to total thermal conductivity from high-frequency optical phonons, which are mostly contributed by the vibrations of O atoms, is larger than 1/3, remarkably different from the usual picture with very little contribution from high-frequency optical phonons. Our calculations show that both the high group velocities and low scattering processes involved make the high-frequency optical modes contribute considerably to the total lattice thermal conductivity. In addition, we show that the sound velocity and bulk modulus along $a$ and $c$ axes exhibit strong anisotropy, which results in the anisotropic thermal conductivity in BiCuOSe.

cond-mat.mtrl-sci↗

arXiv2016

Low lattice thermal conductivity of stanene

A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the lattice thermal conductivity of stanene. A much lower thermal conductivity (11.6 W/mK) is observed in stanene, which indicates higher thermoelectric efficiency over other 2D materials. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. Detailed analysis of phase space for three-phonon processes shows that phonon scattering channels LA+LA/TA/ZA$\leftrightarrow$TA/ZA are restricted, leading to the dominant contributions of high-group-velocity LA phonons to the thermal conductivity. The size dependence of thermal conductivity is investigated as well for the purpose of the design of thermoelectric nanostructures.

cond-mat.mtrl-sci↗

arXiv2015

Towards intrinsic phonon transport in single-layer MoS$_2$

The intrinsic lattice thermal conductivity of MoS$_2$ is an important aspect in the design of MoS$_2$-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS$_2$ by first principles calculations. The intrinsic thermal conductivity of single-layer MoS$_2$ is calculated using the Boltzmann transport equation for phonons. The obtained thermal conductivity agrees well with the measurements. The contributions of acoustic and optical phonons to the lattice thermal conductivity are evaluated. The size dependence of thermal conductivity is investigated as well.

cond-mat.mtrl-sci↗

arXiv2015

Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity

Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the lattice dynamics and thermodynamic properties of MoS2, MoSe2, and WS2 by first principles calculations. The obtained phonon frequencies and thermal conductivities agree well with the measurements. Our results show that the thermal conductivity of MoS2 is highest among the three materials due to its much lower average atomic mass. We also discuss the competition between mass effect, interatomic bonding and anharmonic vibrations in determining the thermal conductivity of WS2. Strong covalent W-S bonding and low anharmonicity in WS2 are found to be crucial in understanding its much higher thermal conductivity compared to MoSe2.

cond-mat.mes-hall↗

arXiv2015

Possible atomic structures for the sub-bandgap absorption of chalcogen hyperdoped silicon

Single-crystal silicon wafers were hyperdoped respectively by sulfur, selenium, and tellurium element using ion implantation and nanosecond laser melting. The hyperdoping of such chalcogen elements endowed the treated silicon with a strong and wide sub-bandgap light absorptance. When these hyperdoped silicons were thermally annealed even at low temperatures (such as 200~400 oC), however, this extra sub-bandgap absorptance began to attenuate. In order to explain this attenuation of absorptance, alternatively, we consider it corresponding to a chemical decomposition reaction from optically absorbing structure to non-absorbing structure, and obtain a very good fitting to the attenuated absorptances by using Arrhenius equation. Further, we extract the reaction activation energies from the fittings and they are 0.343(+/- 0.031) eV for S-, 0.426(+/-0.042) eV for Se-, and 0.317(+/-0.033) eV for Te-hyperdoped silicon, respectively. We discuss these activation energies in term of the bond energies of chalcogen-Si metastable bonds, and finally suggest that several high-energy interstitial sites instead of the substitutional site, are very possibly the atomic structures that are responsible for the sub-bandgap absorptance of chalcogen hyperdoped silicon.

cond-mat.mtrl-sci↗