Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

doi:10.1088/1674-1056/27/1/017401

中国物理B ›› 2018, Vol. 27 ›› Issue (1): 17401-017401.doi: 10.1088/1674-1056/27/1/017401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

Afira Maryam, Ghulam Abbas, Muhammad Rashid, Atif Sattar

1 Department of Physics, Riphah International University, Islamabad, Pakistan;
2 Department of Nanoscience and Nanotechnology, Research Institute of Physics and Chemistry, Chonbuk National University, Jeonju, Chonbuk 561-756, Republic of Korea;
3 Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000, Pakistan;
4 Department of Physics Simulation Laboratory, The Islamia University of Bahawalpur, 63100, Pakistan

收稿日期:2017-08-22 修回日期:2017-09-30 出版日期:2018-01-05 发布日期:2018-01-05
通讯作者: Muhammad Rashid E-mail:rapakistanaa@gmail.com

Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

Afira Maryam¹, Ghulam Abbas², Muhammad Rashid³, Atif Sattar⁴

1 Department of Physics, Riphah International University, Islamabad, Pakistan;
2 Department of Nanoscience and Nanotechnology, Research Institute of Physics and Chemistry, Chonbuk National University, Jeonju, Chonbuk 561-756, Republic of Korea;
3 Department of Physics, COMSATS Institute of Information Technology, Islamabad 44000, Pakistan;
4 Department of Physics Simulation Laboratory, The Islamia University of Bahawalpur, 63100, Pakistan

Received:2017-08-22 Revised:2017-09-30 Online:2018-01-05 Published:2018-01-05
Contact: Muhammad Rashid E-mail:rapakistanaa@gmail.com

摘要/Abstract

摘要： Black phosphorus (BP) has received attention due to its own higher carrier mobility and layer dependent electronic properties, such as direct band gap. Interestingly, the single layer black phosphorus (SLBP) has had large popularity in applications related to thermoelectric, optoelectronic, and electronic devices. Here, we investigate the phonon spectrum, thermal conductivities, and stress strain effects. Robust anisotropy was mainly observed in the thermal conductivities together with the alongside zigzag (ZZ) direction value, compared to the armchair (AC) directions. We also investigated the attitude of stress that was anisotropic in both directions, and the stress effects were two times greater across the ZZ path than those in the AC direction at a low temperature. We obtained a Young's modulus of 63.77 and 20.74 GPa in the AC and ZZ directions, respectively, for a strain range of 0.01. These results had good agreement with first principle calculations. Our study here is useful and significant for the thermal tuning of phosphorus-based nanoelectronics and thermalelectric applications of phosphorus.

关键词: electric and thermal conductivity, molecular dynamics methods, carbon/carbon-based materials

Abstract: Black phosphorus (BP) has received attention due to its own higher carrier mobility and layer dependent electronic properties, such as direct band gap. Interestingly, the single layer black phosphorus (SLBP) has had large popularity in applications related to thermoelectric, optoelectronic, and electronic devices. Here, we investigate the phonon spectrum, thermal conductivities, and stress strain effects. Robust anisotropy was mainly observed in the thermal conductivities together with the alongside zigzag (ZZ) direction value, compared to the armchair (AC) directions. We also investigated the attitude of stress that was anisotropic in both directions, and the stress effects were two times greater across the ZZ path than those in the AC direction at a low temperature. We obtained a Young's modulus of 63.77 and 20.74 GPa in the AC and ZZ directions, respectively, for a strain range of 0.01. These results had good agreement with first principle calculations. Our study here is useful and significant for the thermal tuning of phosphorus-based nanoelectronics and thermalelectric applications of phosphorus.

Key words: electric and thermal conductivity, molecular dynamics methods, carbon/carbon-based materials

中图分类号: (Electric and thermal conductivity)

74.25.fc

47.11.Mn (Molecular dynamics methods) 81.05.U- (Carbon/carbon-based materials)

Afira Maryam,Ghulam Abbas,Muhammad Rashid,Atif Sattar. Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics[J]. 中国物理B, 2018, 27(1): 17401-017401.

Afira Maryam, Ghulam Abbas, Muhammad Rashid, Atif Sattar. Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics[J]. Chin. Phys. B, 2018, 27(1): 17401-017401.

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Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

Directional mechanical and thermal properties of single-layer black phosphorus by classical molecular dynamics

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