Influence of structural defect on thermal–mechanical properties of phosphorene sheets

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• 作者：Wen-Hwa Chen ; I-Chu Chen ; Hsien-Chie Cheng ; Ching-Feng Yu
• 刊名：Journal of Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：52
• 期：6
• 页码：3225-3232
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Materials Science, general; Characterization and Evaluation of Materials; Polymer Sciences; Continuum Mechanics and Mechanics of Materials; Crystallography and Scattering Methods; Classical Mechanics;
• 出版者：Springer US
• ISSN：1573-4803
• 卷排序：52

文摘

Since the exciting discovery of graphene, there has been a huge growth in research in material science on finding novel nanostructured materials with advanced material properties. Recently, a novel two-dimensional material, i.e., phosphorene sheets with a characteristic puckered structure, has been explored. The study aims at providing a systematic investigation of the effect of atomistic defect on thermal–mechanical properties, such as Young’s modulus, shear modulus, specific heat capacity, and linear coefficient of thermal expansion (CTE), of phosphorene sheets using molecular dynamics simulation incorporated with Nosé–Hoover Langevin thermostat. The calculation results show that the Young’s modulus, shear modulus, specific heat capacity, and CTE of armchair and zigzag types of phosphorene sheets decrease with the increasing vacancy defect ratio. The specific heat capacity and linear CTE would rise with increasing temperature at low temperatures and converge to a constant value as temperature is larger than 600 K. Besides, the calculated specific heat capacity of the two types of phosphorene sheets all closely follows the Debye T3-law at low temperatures.