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