TY - JOUR

T1 - Anomalous strain effect on the thermal conductivity of borophene

T2 - a reactive molecular dynamics study

AU - Mortazavi, Bohayra

AU - Le, Minh Quy

AU - Rabczuk, Timon

AU - Pereira, Luiz Felipe C.

N1 - Funding information: The authors would like to thank L.D. Machado for a critical reading of the manuscript. BM and TR greatly acknowledge the financial support by European Research Council for COMBAT project (Grant No. 615132). Minh-Quy Le was supported by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under the grant number: 107-02-2017-02. LFCP acknowledges financial support from the Brazilian Government Agency CAPES for the project “Physical properties of nanostructured materials” (Grant No. 3195/2014) via its Science Without Borders program and provision of computational resources by the High Performance Computing Center (NPAD) at UFRN.

PY - 2017/9

Y1 - 2017/9

N2 - Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. Here we investigate mechanical properties and lattice thermal conductivity of borophene using reactive molecular dynamics simulations. We performed uniaxial tensile strain simulations at room temperature along in-plane directions, and found 2D elastic moduli of 188 N m−1 and 403 N m−1 along zigzag and armchair directions, respectively. This anisotropy is attributed to the buckling of the borophene structure along the zigzag direction. We also performed non-equilibrium molecular dynamics to calculate the lattice thermal conductivity. Considering its size-dependence, we predict room-temperature lattice thermal conductivities of 75.9 ± 5.0 W m−1 K−1 and 147 ± 7.3 W m−1 K−1, respectively, and estimate effective phonon mean free paths of 16.7 ± 1.7 nm and 21.4 ± 1.0 nm for the zigzag and armchair directions. In this case, the anisotropy is attributed to differences in the density of states of low-frequency phonons, with lower group velocities and possibly shorten phonon lifetimes along the zigzag direction. We also observe that when borophene is strained along the armchair direction there is a significant increase in thermal conductivity along that direction. Meanwhile, when the sample is strained along the zigzag direction there is a much smaller increase in thermal conductivity along that direction. For a strain of 8% along the armchair direction the thermal conductivity increases by a factor of 3.5 (250%), whereas for the same amount of strain along the zigzag direction the increase is only by a factor of 1.2 (20%). Our predictions are in agreement with recent first principles results, at a fraction of the computational cost. The simulations shall serve as a guide for experiments concerning mechanical and thermal properties of borophene and related 2D materials.

AB - Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. Here we investigate mechanical properties and lattice thermal conductivity of borophene using reactive molecular dynamics simulations. We performed uniaxial tensile strain simulations at room temperature along in-plane directions, and found 2D elastic moduli of 188 N m−1 and 403 N m−1 along zigzag and armchair directions, respectively. This anisotropy is attributed to the buckling of the borophene structure along the zigzag direction. We also performed non-equilibrium molecular dynamics to calculate the lattice thermal conductivity. Considering its size-dependence, we predict room-temperature lattice thermal conductivities of 75.9 ± 5.0 W m−1 K−1 and 147 ± 7.3 W m−1 K−1, respectively, and estimate effective phonon mean free paths of 16.7 ± 1.7 nm and 21.4 ± 1.0 nm for the zigzag and armchair directions. In this case, the anisotropy is attributed to differences in the density of states of low-frequency phonons, with lower group velocities and possibly shorten phonon lifetimes along the zigzag direction. We also observe that when borophene is strained along the armchair direction there is a significant increase in thermal conductivity along that direction. Meanwhile, when the sample is strained along the zigzag direction there is a much smaller increase in thermal conductivity along that direction. For a strain of 8% along the armchair direction the thermal conductivity increases by a factor of 3.5 (250%), whereas for the same amount of strain along the zigzag direction the increase is only by a factor of 1.2 (20%). Our predictions are in agreement with recent first principles results, at a fraction of the computational cost. The simulations shall serve as a guide for experiments concerning mechanical and thermal properties of borophene and related 2D materials.

UR - http://www.scopus.com/inward/record.url?scp=85021061057&partnerID=8YFLogxK

U2 - 10.1016/j.physe.2017.06.012

DO - 10.1016/j.physe.2017.06.012

M3 - Article

AN - SCOPUS:85021061057

VL - 93

SP - 202

EP - 207

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

SN - 1386-9477

ER -