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

@article{Peng2016TheEO, title={The electronic, optical, and thermodynamic properties of borophene from first-principles calculations}, author={Bo Peng and Hao Zhang and Hezhu Shao and Yuanfeng Xu and Rongjun Zhang and Heyuan Zhu}, journal={Journal of Materials Chemistry C}, year={2016}, volume={4}, pages={3592-3598} }

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…

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## References

SHOWING 1-10 OF 52 REFERENCES

Stability and Electronic Properties of Atomistically-Engineered 2D Boron Sheets

- Chemistry
- 2007

First principles calculations based on generalized-gradient approximation to density functional theory are performed to study structural and electronic properties of the 2D sheets consisting of the…

Electrically tunable band gap in silicene

- Materials Science, Physics
- 2012

We report calculations of the electronic structure of silicene and the stability of its weakly buckled honeycomb lattice in an external electric field oriented perpendicular to the monolayer of Si…

Two-dimensional magnetic boron

- Materials Science, Physics
- 2016

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 B20 clusters in a hexagonal…

Towards intrinsic phonon transport in single-layer MoS2: the diffusive limit of thermal conductivity

- Materials Science, Chemistry
- 2015

The intrinsic lattice thermal conductivity of MoS2 is an important aspect in the design of MoS2-based nanoelectronic devices. We investigate the lattice dynamics properties of MoS2 by first-principle…

The electronic properties of graphene

- Physics
- 2009

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be…

Low lattice thermal conductivity of stanene

- Materials Science, MedicineScientific reports
- 2016

By combining first-principle calculation and phonon Boltzmann transport equation, the lattice thermal conductivity of stanene is obtained, which indicates higher thermoelectric efficiency over other 2D materials.

Quantum spin Hall effect in silicene and two-dimensional germanium.

- Physics, MedicinePhysical review letters
- 2011

It is demonstrated that silicene with topologically nontrivial electronic structures can realize the quantum spin Hall effect (QSHE) by exploiting adiabatic continuity and the direct calculation of the Z(2) topological invariant.

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

- Physics, Materials Science
- 2015

Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We investigate the…

Phonons and related crystal properties from density-functional perturbation theory

- Physics
- 2001

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several…

Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles.

- Materials Science, PhysicsPhysical chemistry chemical physics : PCCP
- 2015

The intrinsic lattice thermal conductivity of phosphorene is calculated by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations and the representative mean free path (MFP), a critical size for phonon transport, is obtained.