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  本文關鍵詞：石墨烯-C70基納米復合結構場發(fā)射性能研究　出處：《江蘇大學》2017年碩士論文　論文類型：學位論文

  更多相關文章： 場發(fā)射特性 石墨烯復合材料 C70 摻雜元素

【摘要】：由于陰極材料在場發(fā)射顯示屏的發(fā)展和應用中占據(jù)重要地位,使得陰極材料的場發(fā)射特性研究變得十分重要,對陰極材料的探索研究也成為推動了場發(fā)射顯示屏發(fā)展的核心工作,而石墨烯憑借其優(yōu)異的結構特性和電子特性,已經(jīng)成為新一代能取代金屬尖端的具有巨大潛力的場發(fā)射陰極材料。為進一步開發(fā)并提高石墨烯在場發(fā)射領域的應用潛力和商業(yè)價值,研究者們將石墨烯與其他熱門研究的場發(fā)射陰極材料進行復合,從而人工合成為性能更優(yōu)異的陰極材料。為此,順應研究的發(fā)展趨勢,本文通過對石墨烯和其他碳材料進行復合后的場發(fā)射特性進行模擬研究,期望獲得比原石墨烯材料更為優(yōu)異的場發(fā)射特性,論文的研究內(nèi)容可分為以下幾點:(1)運用Material Studio建立了石墨烯-C70復合結構模型,并通過Material Studio的DMOL3模塊對不同應用電場下的石墨烯-C70復合結構進行維納尺度的模擬計算研究。在此,本文計算了不同電場下石墨烯-C70復合結構的結合能、功函數(shù)、離化能和電子親和性,并分析了它的不同電場下的分子軌道能級和電子密度分布的變化趨勢。結果表明,石墨烯-C70復合材料的結合能隨著電場的施加并增強而降低,這表明復合結構在電場的施加并增強的條件下越來越穩(wěn)定,這滿足計算其他參數(shù)隨電場的變化趨勢的穩(wěn)定性要求。其次,復合材料的功函數(shù)和離化能隨著電場的增強而降低,這表明電子發(fā)射變得更容易。在電場的作用下,電子軌道能級逐漸靠近真空能級且它們的能隙也有下降的趨勢。這對于提高材料的場發(fā)射特性是很好的趨勢,說明石墨烯-C70復合材料具有優(yōu)秀的的場發(fā)射特性和作為陰極材料的應用潛力。(2)在石墨烯-C70復合結構的基礎上,摻雜一個B原子對其進行改性,來進一步提高場發(fā)射特性。在此,本研究在C70頂端和石墨烯與C70連接處選擇了7種不同位置作為B原子的摻雜點,從而得到7種不同的B摻雜石墨烯-C70復合結構。通過計算這7種B摻雜石墨烯-C70復合結構的結合能、功函數(shù)、離化能、電子親和性,并與原石墨烯-C70復合結構進行對比,分析摻雜對分子軌道能級的影響,以觀察B原子的摻入對石墨烯-C70復合結構的改進情況。結果表明摻入B原子并未改變原復合結構的結合能、功函數(shù)、離化能、電子親和性以及分子軌道能級等隨電場的變化趨勢,相反,這些性能都得到巨大的改善,從而提高了石墨烯-C70復合結構的場發(fā)射性能。(3)與B摻雜復合結構的摻雜方式和摻雜位置相同,本研究對石墨烯-C70復合結構的7個位置分別摻入N原子,從而建立了7種不同的N摻雜石墨烯-C70復合結構。為了方便與B摻雜復合結構進行對比,在相同的電場下,計算了結合能、功函數(shù)等用于評價材料場發(fā)射特性的指標,同時也分析了N摻雜復合結構在不同電場下的分子軌道能級。結果證明摻入N原子后的性能有許多方面優(yōu)于原石墨烯-C70復合結構卻略遜色于B摻雜復合結構。
[Abstract]:Due to occupy an important position in the development and application of cathode material of field emission display, which makes the research of field emission characteristics of the cathode material has become very important, the research on cathode materials has become the core work to promote the development of the field emission display, and graphene by virtue of its excellent structural properties and electronic properties, has become a new generation replace the metal tip potential field emission cathode materials. For the further development and improvement of graphene field emission application potential and commercial value, the researchers will graphene and other hot research field emission cathode composite materials, and synthesized as cathode material with more excellent properties. Therefore, comply with the development trend the research, based on graphene and other carbon composite materials after the field emission characteristics were simulated, expect to get rough than graphene The material is more excellent field emission properties, the research contents of this paper can be divided into the following points: (1) using Material Studio to establish the graphene -C70 composite structure model, and through the DMOL3 module of Material Studio graphene -C70 composite structure is applied to calculate the electric field simulation of nano scale dimension. Then, this paper calculated the combination of graphene -C70 composite structure under different electric field energy, work function, ionization energy and electron affinity, and the analysis of the molecular orbital and electron density distribution of the variation trend of it under different electric field. The results show that the combination of graphene -C70 composite material with an applied electric field and enhanced this shows that the composite structure is reduced, and enhanced in the applied electric field under the condition of more and more stable, which meet the stability calculation of other parameters change with electric field requirements. Secondly, the work function and composite materials The ionization energy decreased with the increase of the electric field, which indicates that the electron emission easier. Under the action of electric field, electron orbitals gradually close to the vacuum level and the gap is also a downward trend. To improve the field emission properties of materials is a good trend, that graphene -C70 composite has the excellent field emission characteristics and potential applications as cathode materials. (2) based on graphene -C70 composite structure, modification of the doped B atoms, to further improve the field emission characteristics. Here, this study at the connection between the C70 and the top of graphene and C70 chose 7 different as the doping of B atom, obtained 7 kinds of B doped graphene -C70 composite structure. By calculating the combination of these 7 kinds of B doped graphene -C70 composite structure, work function, ionization energy, electron affinity, and composite with rough graphene -C70 Structure comparison, analysis the influence of doping on the molecular orbital energy, in order to observe the incorporation of B atoms on the modified graphene -C70 composite structure. The results showed that the incorporation of B atoms do not change with the original composite structure, work function, ionization energy, electron affinity and molecular orbital with the trend. The electric field on the contrary, these properties have been greatly improved, thus improving the graphene -C70 composite structure of field emission performance. (3) and doped B doped composite structure and doped with the same position, the research on the position of the 7 graphene -C70 composite structure of the doped N atoms, and establish 7 N doped graphene -C70 composite structure is different. For the convenience of B doped composite structure were compared, in the same field, binding energies were calculated, the work function for field emission materials evaluation index, also analyzed the N doping The composite structure of molecular orbital energy levels in different fields. The results showed that the incorporation of N atoms has many properties than the rough graphene -C70 composite structure is slightly less than B doped composite structure.

【學位授予單位】：江蘇大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TQ127.11;TB33

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