First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene

Abstract:

Heat removal is a fundamental issue for continuous progress in the electronic industry and for the thermal management in electronic devices. Materials with high thermal conductivity may help in the elimination of excess heat more efficiently which is necessary for improving the device performance. Phosphorene is a 2D material that has been recently exfoliated mechanically. Using density functional theory, we presented the electronic, lattice dynamic, thermal and dielectric properties of phosphorene. It is found that sound velocity is larger along the zigzag direction signifying anisotropic thermal behaviour. The macroscopic dielectric constant calculated is also found to be anisotropic in nature. Finally, the variation of entropy and specific heat with temperature is obtained.

• Periodical: Advanced Materials Research (Volume 1141)
• Pages: 210-214
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1141.210
• Online since: August 2016
• Authors: Showkat H. Mir*, Sharad B. Pillai, Narayan N. Som, Prakash C. Jha, Prafulla K. Jha
• Keywords: Anisotropic, Phonon Dispersion, Phosphorene, Thermal Conductivity

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