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




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