Lattice Vibration, Heat Capacity and Vibration Entropy of Single-Layer Hexagonal-BN


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Abstract. The phonon spectrum of zigzag h-BN nanoribbons with the edges passivated by hydrogen atoms under tensile strain along the axis direction were calculated by first-principle calculations. It is found that the uniaxial strain can lead to a narrow frequency range of lattice vibration modes. But it hardly affects the two highest frequency modes due to the vibration of B-H or N-H bonds. In particular, the strain usually promotes the softening of phonon modes. It means that more phonons should be activated at a given temperature. This may result in the changes of thermal properties, such as, heat capacity and vibration entropy.



Edited by:

Hailin Cong, Bing Yu and Xing Lu




M. Zhao et al., "Lattice Vibration, Heat Capacity and Vibration Entropy of Single-Layer Hexagonal-BN", Advanced Materials Research, Vol. 669, pp. 138-143, 2013

Online since:

March 2013




[1] K.S. Novoselov, A.K. Geim and S.V. Morozov, Science, 306(5696), 666-999 (2004).

[2] A. Bhattacharya, S. Bhattacharya, Phys. Rev. B 84(7), 075454-1-5(2011).

[3] K. Watanabe, T. Taniguchi and H. Kanda, Nature Materials, 3(1134), 404-409 (2004).

[4] M. Topsakal, E.A. kturk and S. Ciraci, Phys. Rev. B 79(11), 115442-1-11 (2009).

[5] T. Ouyang, Y.P. Chen and Y. Xie, Nanotechnology, 21(24), 245701-1-6 (2010).

[6] O. Dubay, G. Kresse, Phys. Rev. B 67(3), 035401-1-13 (2003).

[7] Z.W. Tan, J.S. Wang and C.K. Gan, Nano Letters, 11(1), 214-219 (2011).

[8] J. Hone, Carbon Nanotubes 80, 273–286 (2001).