石墨烯納米帶電子輸運器件結(jié)構(gòu)的設(shè)計與性能研究
發(fā)布時間：2019-03-09 18:23
【摘要】：近幾年,隨著硅基電子器件的逐步微型化和微電子技術(shù)的迅速發(fā)展,分子器件已經(jīng)成為未來電子器件發(fā)展的重要研究對象。而石墨烯的出現(xiàn)為納米電子器件的發(fā)展帶來了新的契機,由于石墨烯相對傳統(tǒng)的硅基納米材料具有更加優(yōu)秀的電子學(xué)性能,所以石墨烯納米帶電子器件很有可能替代傳統(tǒng)的硅基電子器件。隨著眾多領(lǐng)域的研究者們對石墨烯的關(guān)注,最近幾年研究者們更加注重石墨烯分子器件的研究。許多實驗和理論上研究它較多的是將石墨烯進行裁剪和摻雜,使其形成特殊的幾何結(jié)構(gòu),從而表現(xiàn)出具有特殊性能的電子器件。因此本文通過裁剪石墨烯納米帶來設(shè)計不同幾何形狀的納米器件,并利用第一性原理模擬計算納米器件的電子結(jié)構(gòu)并研究電子器件的輸運性能。本文采用基于第一性原理的密度泛函理論結(jié)合非平衡格林函數(shù)的方法以扶手型雙三角石墨烯納米帶為研究對象,以扶手型石墨烯作為電極,分別進行B(N)摻雜和BN共摻雜的研究,主要研究摻雜對扶手型雙三角石墨烯納米帶器件輸運性能的影響以及非對稱摻雜對扶手型雙三角石墨烯納米帶器件整流行為的影響。并且研究了以鋸齒型石墨烯作為電極,分別進行B(N)摻雜和BN共摻雜鋸齒型雙三角石墨烯納米帶器件所引起的整流效應(yīng)。對以扶手型石墨烯作為電極,以扶手型雙三角石墨烯納米帶為研究對象,分別進行B(N)摻雜和BN共摻雜的研究,結(jié)果發(fā)現(xiàn),單個硼或氮原子取代扶手型雙三角石墨烯納米帶頂點的碳原子后,增強了體系的電導(dǎo)能力,并且出現(xiàn)了新穎的整流效應(yīng)。分析表明:這是由于硼氮摻雜扶手型雙三角石墨烯納米帶器件在正負偏壓下分子能級的移動方向和前線分子軌道空間分布的不對稱而產(chǎn)生的。最重要的是,當左右三角石墨烯納米帶的頂端原子同時被硼和氮摻雜后,體系的整流效應(yīng)顯著增強。對以鋸齒型石墨烯作為電極,以鋸齒型雙三角石墨烯納米帶為研究對象,分別進行B(N)摻雜和BN共摻雜的研究,結(jié)果表明,硼氮摻雜后增強了體系的電導(dǎo)能力,出現(xiàn)了不同方向的整流行為,而且出現(xiàn)了負微分電阻效應(yīng)。研究表明摻雜原子種類以及摻雜的位置影響著整流效應(yīng)的方向。
[Abstract]:In recent years, with the gradual miniaturization of silicon-based electronic devices and the rapid development of microelectronics technology, molecular devices have become an important research object for the future development of electronic devices. The appearance of graphene brings a new opportunity for the development of nano-electronic devices, because graphene has better electronic properties than traditional silicon-based nanomaterials. Therefore, graphene nanoband electronic devices are likely to replace the traditional silicon-based electronic devices. In recent years, more and more attention has been paid to graphene molecular devices by researchers in many fields. Many experiments and theoretical studies have shown that graphene is cut and doped to form a special geometric structure, thus showing a special performance of electronic devices. In this paper, we design nano-devices with different geometric shapes by cutting graphene nanometres, simulate the electronic structures of nano-devices and study the transport properties of electronic devices by first-principles simulation. In this paper, the first-principles density functional theory combined with non-equilibrium Green's function method is used to study the double triangle graphene nanobelope, and the armrests graphene is used as the electrode. The effects of B (N) doping and BN co-doping on transport properties of hand-mounted double triangle graphene nano-band devices and asymmetric doping on rectifying behavior of hand-mounted double triangle graphene nano-band devices were studied respectively. The rectifying effect of B (N)-doped and BN-co-doped sawtooth double triangular graphene nanoband devices with sawtooth graphene as electrode was also studied. Using armchair graphene as electrode and double triangle graphene nanobelope as research object, B (N) doping and BN co-doping were studied respectively. When a single boron or nitrogen atom replaces the carbon atom at the apex of the double triangle graphene nanoband, the conductivity of the system is enhanced and a novel rectifying effect appears. The analysis shows that this is due to the asymmetric distribution of molecular energy levels and frontier molecular orbitals under positive and negative bias in boron-nitrogen-doped double trigonometric graphene nanoribbons. Most importantly, when the top atoms of the left and right triangular graphene nanobands are doped with both boron and nitrogen, the rectifying effect of the system is significantly enhanced. Using sawtooth graphene as electrode and zigzag double triangle graphene nano-band as research object, B (N) doping and BN co-doping were carried out respectively. The results showed that boron-nitrogen doping enhanced the conductivity of the system. The rectifying behavior appeared in different directions, and the negative differential resistance effect appeared. The results show that the type of doped atoms and the position of doping influence the direction of rectifying effect.
【學(xué)位授予單位】：湖南大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：O613.71;TB383.1
本文編號：2437741
[Abstract]:In recent years, with the gradual miniaturization of silicon-based electronic devices and the rapid development of microelectronics technology, molecular devices have become an important research object for the future development of electronic devices. The appearance of graphene brings a new opportunity for the development of nano-electronic devices, because graphene has better electronic properties than traditional silicon-based nanomaterials. Therefore, graphene nanoband electronic devices are likely to replace the traditional silicon-based electronic devices. In recent years, more and more attention has been paid to graphene molecular devices by researchers in many fields. Many experiments and theoretical studies have shown that graphene is cut and doped to form a special geometric structure, thus showing a special performance of electronic devices. In this paper, we design nano-devices with different geometric shapes by cutting graphene nanometres, simulate the electronic structures of nano-devices and study the transport properties of electronic devices by first-principles simulation. In this paper, the first-principles density functional theory combined with non-equilibrium Green's function method is used to study the double triangle graphene nanobelope, and the armrests graphene is used as the electrode. The effects of B (N) doping and BN co-doping on transport properties of hand-mounted double triangle graphene nano-band devices and asymmetric doping on rectifying behavior of hand-mounted double triangle graphene nano-band devices were studied respectively. The rectifying effect of B (N)-doped and BN-co-doped sawtooth double triangular graphene nanoband devices with sawtooth graphene as electrode was also studied. Using armchair graphene as electrode and double triangle graphene nanobelope as research object, B (N) doping and BN co-doping were studied respectively. When a single boron or nitrogen atom replaces the carbon atom at the apex of the double triangle graphene nanoband, the conductivity of the system is enhanced and a novel rectifying effect appears. The analysis shows that this is due to the asymmetric distribution of molecular energy levels and frontier molecular orbitals under positive and negative bias in boron-nitrogen-doped double trigonometric graphene nanoribbons. Most importantly, when the top atoms of the left and right triangular graphene nanobands are doped with both boron and nitrogen, the rectifying effect of the system is significantly enhanced. Using sawtooth graphene as electrode and zigzag double triangle graphene nano-band as research object, B (N) doping and BN co-doping were carried out respectively. The results showed that boron-nitrogen doping enhanced the conductivity of the system. The rectifying behavior appeared in different directions, and the negative differential resistance effect appeared. The results show that the type of doped atoms and the position of doping influence the direction of rectifying effect.
【學(xué)位授予單位】：湖南大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：O613.71;TB383.1
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相關(guān)期刊論文 前4條
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2 胡海鑫;張振華;劉新海;邱明;丁開和;;石墨烯納米帶電子結(jié)構(gòu)的緊束縛法研究[J];物理學(xué)報;2009年10期
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4 韋勇;童國平;;拉伸作用對單層石墨片電子能隙的影響[J];物理學(xué)報;2009年03期
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