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Auxetic Carbon Honeycomb: Strain-Tunable Phase Transitions and Novel Negative Poisson's Ratio
Yanchun Li1, Shuaiwei Wang1, Baocheng Yang1
1Henan Provincial Key Laboratory of Nanocomposites and Applications, Institute of Nanostructured Functional Materials, Huanghe Science and Technology College, Zhengzhou 450006, Henan, China.
Abstract:
Auxetic structure and tunable phase transitions are fascinating properties for future application. Herein, we propose two three-dimensional (3D) carbon honeycombs (CHC), known as -CHC and Cmmm-CHC. Based on first-principles calculations, these novel 3D materials exhibit auxeticity with a fascinating negative Poisson's ratio, which stems from (i) the puckered structure of -CHC along the tube axis and (ii) significant change of angle-dominant deformation for Cmmm-CHC in the armchair direction. In addition, the moderate strain drives semimetal to semiconductor phase transition in CHCs, which thoroughly establishes its C-C bond formation. In the meantime, two new phases, namely P63/mmc-CHC and P6/mmm-CHC, form and exhibit semiconductor characteristics. Our results also show that -CHC and P63/mmc-CHC are superhard materials. The outstanding negative Poisson's ratio and phase transition properties make CHCs highly versatile for innovative applications in microelectromechanical and nanoelectronic devices.
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