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Ab-initio Study of Thermodynamic Properties of Boron Nanowire at Atomic Scale

Author:
Bhuyan, Prabal D.  Gupta, Sanjeev K.  Sonvane, Y.  Gajjar, P. N.  


Journal:
9TH NATIONAL CONFERENCE ON THERMOPHYSICAL PROPERTIES (NCTP-2017)


Issue Date:
2018


Abstract(summary):

In the present work, we have optimized ribbon like zigzag structure of boron (B) nanowire (NW) and investigated vibrational and thermodynamic properties using quasi-harmonic approximations (QHA). All positive phonon in the phonon dispersive curve have confirmed dynamical stability of ribbon B-NW. The thermodynamic properties, like Debye temperature, internal energy and specific heat, are calculated as a function of temperature. The variation of specific heat is proportional to T-3 Debye law at lower temperature for B-NW, while it becomes constant above room temperature at 1200K; obeys-Dulong-Petit's law. The high Debye temperature of 1120K is observed at ambient temperature, which can be attributed to high thermal conductivity. Our study shows that B-NW with high thermal conductivity could be the next generation electron connector for nanoscale electronic devices.


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