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Sun, Hongyi; Liu, Gang; Li, Qingfang; Wan, X.G., E-mail: qingfangli@nuist.edu.cn2016
AbstractAbstract
[en] The linear thermal expansion coefficients (LTEC) and thermomechanics of single-layer black and blue phosphorus are systematically studied using first-principles based on quasiharmonic approximation. We find the thermal expansion of black phosphorus is very anisotropic. The LTEC along zigzag direction has a turning from negative to positive at around 138 K, while the LTEC along armchair direction is positive (except below 8 K) and about 2.5 times larger than that along zigzag direction at 300 K. For blue phosphorus, the LTEC is negative in the temperature range from 0 to 350 K. In addition, we find that the Young's modulus and Poisson's ratio of black phosphorus along zigzag direction are 4 to 5 times larger than those along armchair direction within considered temperature range, showing a remarkable anisotropic in-plane thermomechanics property. The mechanisms of these peculiar thermal properties are also explored. This work provides a theoretical understanding of the thermal expansion and thermomechanics of this single layer phosphorus family, which will be useful in nanodevices. - Highlights: • The thermal properties of black and blue phosphorus are studied. • Black phosphorus shows remarkable anisotropic thermal expansion and thermomechanics properties. • Blue phosphorus shows novel negative thermal expansion. • The thermal expansion properties are well analyzed by grüneisen theory.
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S0375-9601(16)30104-9; Available from http://dx.doi.org/10.1016/j.physleta.2016.04.021; Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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