本文選題：鋸齒型硅納米管 + 新型硅烯及硅納米管��； 參考：《新疆師范大學(xué)》2017年碩士論文

【摘要】：本文采用密度泛函理論(density functional theory,DFT)研究了單、雙壁硅管狀團(tuán)簇及對(duì)應(yīng)的鋸齒型硅納米管(silicon nanotubes,SiNTs)的結(jié)構(gòu)衍生、電子性質(zhì)和新型硅烯(Silicene)、單壁SiNTs的穩(wěn)定性及電子性質(zhì)。論文主要包括以下內(nèi)容及結(jié)果:1.研究了單、雙壁鋸齒型SiNTs從團(tuán)簇到其對(duì)應(yīng)的納米管的結(jié)構(gòu)衍生和電子性質(zhì)。其中,著重探討單、雙壁SiNTs核的形貌和逐層生長(zhǎng)過程。主要結(jié)論有:單壁的SiNTs核由多個(gè)五邊形構(gòu)成,雙壁的SiNTs核由單壁的核與管狀團(tuán)簇經(jīng)口口相接形成;在SiNTs的生長(zhǎng)過程中,五邊形和七邊形起到了重要的生長(zhǎng)作用。此外,還研究了有限長(zhǎng)單、雙壁SiNTs的結(jié)構(gòu)特征。最后,基于有限長(zhǎng)穩(wěn)定的SiNTs,利用周期性邊界條件(PBC)研究無限長(zhǎng)單、雙壁SiNTs的電子特性。研究結(jié)果表明,所有的單、雙壁鋸齒型SiNTs都具有窄帶隙能帶結(jié)構(gòu)。2.研究了新型的Silicene和相應(yīng)單壁SiNTs的穩(wěn)定性及其電子性質(zhì)。主要結(jié)論有:新型的Silicene和相應(yīng)單壁SiNTs是由四元環(huán)和八元環(huán)交替構(gòu)成;新型Silicene具有sp2雜化新型,基于不同的手性結(jié)構(gòu),單壁SiNTs具有sp3雜化或sp2-sp3雜化形式。電子特性的研究結(jié)果表明,新型的Silicene具有金屬特征,新型SiNTs都是直接帶隙半導(dǎo)體。
[Abstract]:The structure derivation, electronic properties and stability and electronic properties of single, double-walled silicon tubular clusters and their corresponding serrated silicon nanotubes are studied by density functional theory (DFT). This paper mainly includes the following contents and results: 1. The structure derivation and electronic properties of single and double wall serrated SiNTs from clusters to corresponding nanotubes have been studied. Among them, the morphology and growth process of single and double wall SiNTs nuclei are discussed. The main conclusions are as follows: single wall SiNTs nucleus is composed of several pentagons, double wall SiNTs nucleus is formed by single wall nucleus and tubular cluster through mouth, pentagonal and heptagon play an important role in the growth of SiNTs. In addition, the structural characteristics of finite single and double wall SiNTs are studied. Finally, the electronic properties of infinite single and double wall SiNTs are studied by using periodic boundary conditions based on the finite length stable SINTs. The results show that all single and double wall serrated SiNTs have narrow band gap band structure. 2. The stability and electronic properties of new Silicene and corresponding single wall SiNTs are studied. The main conclusions are as follows: the new Silicene and the corresponding single-wall SiNTs are composed of quaternary ring and octa-ring alternately, and the new Silicene has sp2 hybrid novel, based on different chiral structure, the single-wall SiNTs has sp3 hybrid or sp2-sp3 hybrid. The results show that the new Silicene has metal characteristics and the new SiNTs is a direct band gap semiconductor.
【學(xué)位授予單位】：新疆師范大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：TB383.1;O469

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本文編號(hào)：1836649