γ石墨炔衍生物结构稳定性和电子结构的第一性原理研究

发布时间：2018-08-05 19:00

【摘要】：通过基于密度泛函理论的第一原理计算,系统研究了γ石墨炔衍生物的结构稳定性、原子构型和电子性质.γ石墨炔衍生物的结构是由碳六元环以及连接六元环间的碳链组成,碳链上的碳原子数为N=1—6.研究结果表明,碳链上碳原子数的奇偶性对γ石墨炔衍生物的结构稳定和相应的原子构型、电子结构性质具有很大的影响.其奇偶性规律为:当六元环间的碳原子数为奇数时,体系中的碳链均为双键排布,系统呈现金属性;当六元环间的碳原子数为偶数时,系统中的碳链形式为单、三键交替排列,体系为直接带隙的半导体.直接带隙的存在能够促进光电能的高效转换,预示着石墨炔在光电子器件中的应用优势.N=2,4,6的带隙分布在0.94—0.84 eV之间,带隙的大小与碳链上三键的数量和长度有关.研究表明,将碳原子链引入到石墨烯碳六元环之间,通过控制引入的碳原子个数可以调控其金属和半导体电子特性,为设计和制备基于碳原子的可调控s-p杂化的二维材料和纳米电子器件提供了理论依据.
[Abstract]:Based on the first principle calculation based on density functional theory, the structural stability, atomic configuration and electronic properties of 纬 graphite acetylene derivatives are systematically studied. The number of carbon atoms in the carbon chain is Nu 1-6. The results show that the parity of the number of carbon atoms in the carbon chain has a great influence on the stability of the structure, the corresponding atomic configuration and the electronic structure of the 纬 -graphite derivative. The law of parity is as follows: when the number of carbon atoms between six-member rings is odd, the carbon chains in the system are arranged by double bonds, and the system presents gold properties; when the number of carbon atoms between six-member rings is even, the carbon chains in the system are arranged in the form of single and triple bond alternately. The system is a direct band gap semiconductor. The existence of direct band gap can promote the efficient conversion of optoelectronic energy, which indicates that the application advantage of graphene in optoelectronic devices. The band gap distribution of the band gap is between 0.94-0.84 EV. The size of the band gap is related to the number and length of the three bonds in the carbon chain. It is shown that the electronic properties of metals and semiconductors can be controlled by controlling the number of carbon atoms introduced by introducing the carbon atom chain between the carbon six-member rings of graphene. It provides a theoretical basis for the design and fabrication of two dimensional materials and nanoelectronic devices based on carbon atoms and adjustable s-p hybrids.
【作者单位】：厦门大学物理系半导体光电材料及其高效转换器件协同创新中心;
【基金】：国家重点研发计划(批准号:2016YFA0202601,2016YFB0901502)资助的课题~~
【分类号】：O469

【相似文献】