| In the last few years,the industry of semiconductor has been developed rapidly.More and more semiconductor materials have attracted the attention of scientists.At the same time,mathematicians made progress in the exploration of the two-dimensional space of pentagonal tessellation.Recently,a kind of two-dimension carbon materials based on pentagon has been found,named penta-graphene.The mechanical properties of penta-graphene are relatively stable.The penta-graphene can be regarded as a quasi-direct-bandgap semiconductor and is expected to replace graphene into a two-dimensional semiconductor material.In this article,we use the Quantum Atomistix Toolkit(ATK)software to build a model of penta-graphene and study the band structure of penta-graphene with group ?-?-? dopants.Based on the unique structure of penta-graphene,we choose two different sites of doping.At the same time,in order to study the effect of doping concentration on the doping,two doping concentrations of 4.2%and 16.7% were chosen for the study.For the higher doping concentration of 16.7%,it is actually an attempt to a carbon-containing two-dimensional compound material with unit cell structure of penta-graphene.In this paper,we use first-principle calculations based on density functional theory mainly discussed in two aspects:1.Through software simulation of cell structure of penta-graphene and various types of doped penta-graphene,penta-graphene is a three-fold,quasi-two-dimensional structure with top(bottom)and middle layers.According to the result,two kinds of doping modes including doping on the middle layer or the top(bottom)atomic plane can be selected.The change of the bond angles or bond length in unit cell structure of penta-graphene doped with three atoms was analyzed and understand the influence on structure of penta-graphene with group ?-?-? dopants.2.In this paper,in order to study the influence of doping on band gap of penta-graphene,we boron,silicon and nitrogen atoms which have similar valence electron structure and similar atomic radius with carbon atoms.Two doping methods and two doping concentrations were selected in the study.The results show that the conductivity of the system doped with boron atoms and nitrogen atoms is greatly increased,indicating the conductor characteristics.In the study of band structure of penta-graphene with silicon dopants by 16.7% doping concentration,tomic ratio of carbon to silicon in unit cell of penta-graphene exhibits 5: 1 when doped with high concentration and band gap wider than which by concentration doping.The band gap of penta-graphene with silicon atoms intermediate layer doped by high concentration is 3.2eV,similar to the third generation of semiconductor--silicon carbide,has great research significance. |
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