Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: A First-Principles Investigation
Structural and Electronic Properties, and Pressure-Induced Phase Transition of Layered C5N: A First-Principles Investigation
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DOI：
10.1088/0256-307x/28/12/126101
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发表时间：
2011-12
影响因子：
3.5
通讯作者：
Hu Qianku;W. Haiyan;Wu Qinghua;He Ju-long;Zhang Guang-lei
中科院分区：
文献类型：
--
作者：
Hu Qianku;W. Haiyan;Wu Qinghua;He Ju-long;Zhang Guang-lei
用密度泛函方法研究了由六方氮化硼和石墨结构组成的七种C5 N层状构型。通过计算体系的总能量、结构参数、形成能、弹性常数、能带结构和电子态密度，研究了体系的结构和电子性质以及压力诱导相变。结果表明，由h-BN结构构成的三种C5 N构型比由石墨结构构成的四种C5 N构型在能量上更稳定。具有最高对称性和沿c轴沿着AA堆积顺序的C5 N-I构型是最稳定的。该结构机械稳定，并且其相分离困难。预期C5 N相具有金属特性。由层状C5 N相合成单斜C5 N相的临界压力约为20 GPa。
Seven layered C5N configurations constructed from hexagonal BN and graphite structures are studied using an ab initio pseudopotential density functional method. The structural and electronic properties, and pressure-induced phase transition are investigated by calculating the total energy, structural parameter, formation energy, elastic constant, band structure and electron density of state. The results show that the three C5N configurations constructed from the h-BN structure are more stable energetically than those four configurations from graphite structure. The C5N-I configuration with the highest symmetry and the AA stacking sequence along the c-axis is the most stable. This structure is stable mechanically and its phase separation is difficult. The C5N phase is expected to have a metallic character. A critical pressure of about 20 GPa is predicted for the synthesis of a monoclinic C5N phase from the layered C5N phase.