arXivDaily arXiv每日学术速递 周一至周五更新
arXiv周末暂无论文更新,休息一下吧,周末愉快~~
arXiv 1606.07656cond-mat.mes-hall
收藏

二维蜂窝结构中的热膨胀:横声子模的作用

Thermal expansion in 2D honeycomb structures: Role of transverse phonon modes

Sarita Mann, V. K. Jindal

摘要:

石墨烯及其衍生物(包括六方BN)因其在很宽的温度范围内的大的负热膨胀而臭名昭著,这是非常不寻常的。我们试图分析这种不寻常的行为的基础上的声子模式的字符。采用密度泛函微扰理论(DFPT)在准谐近似下研究了二维蜂窝结构纯石墨烯、h-BN和B/N掺杂石墨烯的线性热膨胀系数(LTEC).用VASP程序与声子谱程序接口计算了系统的动力学矩阵和声子频率。首先将该方法应用于纯石墨烯以计算热膨胀。结果与以前的计算结果一致,使用类似的方法。在此基础上,我们研究了B/N掺杂对LTEC的影响,并与h-BN片的LTEC进行了比较。石墨烯的LTEC在所研究的整个温度范围(0- 1000 K)内为负值,室温(RT)值为-3.51 X 10 - 6 K-1。室温下的LTEC值随着石墨烯中的B/N掺杂以及对于h-BN片变得更负。为了深入了解负热膨胀的原因,我们计算了单个声子振动模式的贡献。我们注意到,负热膨胀主要是ZA(横向声学)模式造成的。结果表明,二维六角晶格中的横模对二维结构的热力学性质有重要影响。

英文摘要:

Graphene and its derivatives including hexagonal BN are notorious for their large negative thermal expansion over a wide range of temperature which is quite unusual. We attempt to analyze this unusual behavior on the basis of character of the phonon modes. The linear thermal expansion coefficients (LTEC) of two-dimensional honeycomb structured pure graphene, h-BN and B/N doped graphene are studied using density functional perturbation theory (DFPT) under quasi harmonic approximation. The dynamical matrix and the phonon frequencies were calculated using VASP code in interface with phonopy code. The approach is first applied to pure graphene to calculate thermal expansion. The results agree with earlier calculations using similar approach. Thereafter we have studied the effect of B/N doping on LTEC and also compared it with LTEC of h-BN sheet. The LTEC of graphene is negative in the whole temperature range under study (0-1000K) with a room temperature (RT) value of -3.51X10-6K-1. The value of LTEC at room temperature becomes more negative with B/N doping in graphene as well as for h-BN sheet. In order to get an insight into the cause of negative thermal expansion, we have computed the contribution of individual phonon modes of vibration. We notice that it is principally the ZA (transverse acoustic) mode which is responsible for negative thermal expansion. It has been concluded that transverse mode in 2D hexagonal lattices have an important role to play in many of the thermo dynamical properties of 2D structures.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑