本文選題：納米顆粒鑲嵌　切入點(diǎn)：功能薄膜　出處：《暨南大學(xué)》2015年碩士論文

【摘要】：關(guān)于納米顆粒鑲嵌薄膜材料的制備方法及力、電、光和磁性能的實(shí)驗(yàn)研究已經(jīng)有很多。但是,鑲嵌納米顆粒對(duì)功能薄膜材料性能影響機(jī)理的認(rèn)識(shí)還不夠充分,這將成為納米薄膜領(lǐng)域需要深入探索的一個(gè)難點(diǎn)和重點(diǎn)方向。目前,有關(guān)納米顆粒鑲嵌薄膜的計(jì)算機(jī)模擬主要著重于其光學(xué)和電學(xué)性能的研究,并取得一定的成果,但其力學(xué)和磁學(xué)性能方面的研究還比較少,納米顆粒對(duì)功能薄膜確切的發(fā)光激勵(lì)機(jī)制和導(dǎo)電性影響機(jī)理仍是一個(gè)有待進(jìn)一步探索的問題,本文結(jié)合第一性原理計(jì)算方法,利用Materials Studio軟件對(duì)納米顆粒鑲嵌功能薄膜的光學(xué)、電學(xué)、力學(xué)和磁學(xué)等性能進(jìn)行模擬研究,模擬計(jì)算了多種納米顆粒鑲嵌功能薄膜的光、電、力、磁性能參數(shù),探討了鑲嵌納米顆粒對(duì)功能薄膜材料的性能影響機(jī)理。本文利用Materials Studio軟件的CASTEP模塊進(jìn)行如下模擬研究:1.對(duì)碳(C)納米顆粒鑲嵌基體碳化硅(β-Si C)的納米顆粒鑲嵌薄膜的力學(xué)性能進(jìn)行模擬研究,得到鑲嵌納米顆粒前后體系的楊氏模量、體積模量、剪切模量、泊松比、拉梅常數(shù)、各向異性因子、硬度等。結(jié)果表明:碳納米粒子在一定程度上可以提高β-Si C的力學(xué)性能;對(duì)C/β-Si C鑲嵌薄膜的應(yīng)力應(yīng)變關(guān)系進(jìn)行分析,得到其X、Y、Z三方向的應(yīng)力應(yīng)變曲線很接近,表明該薄膜體系可以視為各向同性材料。2.以半導(dǎo)體碳化硅(β-Si C)為基體,摻雜入釔(Y)原子,構(gòu)成單原子替位式摻雜結(jié)構(gòu)的Y/β-Si C納米薄膜,研究其磁學(xué)性能。模擬得到Y(jié)/β-Si C薄膜體系的磁矩、磁矩分布和上下自旋的態(tài)密度圖和能帶結(jié)構(gòu)圖,結(jié)果顯示該薄膜體系產(chǎn)生了鐵磁性,并分析了摻雜Y原子使β-Si C表現(xiàn)出鐵磁性的機(jī)理。3.通過對(duì)摻雜式Y(jié)/β-Si C納米薄膜施加三向壓縮載荷,得到Y(jié)/β-Si C納米薄膜的磁矩隨靜水壓縮應(yīng)力的變化規(guī)律。4.在方石英Si O2中鑲嵌磷(P)納米顆粒,對(duì)P/Si O2納米顆粒鑲嵌薄膜的光電性能進(jìn)行模擬,得到P/Si O2鑲嵌薄膜的電學(xué)性能(能帶結(jié)構(gòu)圖、態(tài)密度圖、電子密度、布居數(shù)、復(fù)介電函數(shù)、光電導(dǎo)率)和光學(xué)性能(折射率、光吸收譜、反射率、耗散函數(shù)),并分析P納米顆粒對(duì)P/Si O2鑲嵌薄膜光電性能的影響機(jī)理。結(jié)果表明:在Si O2中鑲嵌P納米顆粒,在一定程度上可以提高Si O2的光電性能。5.研究磷(P)納米顆粒含量對(duì)P/Si O2納米顆粒鑲嵌薄膜光電性能的影響。建立兩個(gè)超胞大小相同的方石英Si O2超胞模型,分別在其中鑲嵌尺寸不同的P3及P5納米晶粒,再建立一個(gè)超胞大小不同于以上薄膜超胞的2P3/Si O￠模型,模擬計(jì)算三種P/Si O2薄膜模型的光電性能并對(duì)其進(jìn)行比較分析。結(jié)果表明:當(dāng)納米晶粒尺寸和超胞大小在一定范圍內(nèi)時(shí),納米顆粒含量越大,納米顆粒鑲嵌薄膜的導(dǎo)電性、光吸收性能越強(qiáng),介電常數(shù)、光電導(dǎo)率越大。
[Abstract]:There have been many experimental studies on the preparation and force, electrical, optical and magnetic properties of nanocrystalline inlay films.However, the influence of nano-particles on the properties of functional thin films is not enough, which will become a difficult and important direction in the field of nanocrystalline films.At present, the computer simulation of nanocrystalline mosaic thin films mainly focuses on the optical and electrical properties of the films, and has achieved some results, but the mechanical and magnetic properties of the films are still relatively few.The exact mechanism of luminescence excitation and electrical conductivity of functional thin films by nanoparticles is still a problem to be further explored. In this paper, the optical properties of functional thin films embedded in nanocrystalline particles are studied by Materials Studio software combined with first-principle calculation method.The electrical, mechanical and magnetic properties were simulated. The optical, electrical, force and magnetic properties of the functional films were simulated and calculated, and the mechanism of the influence of the embedded nanoparticles on the properties of functional thin films was discussed.This paper makes use of the CASTEP module of Materials Studio software to do the following simulation research: 1.The mechanical properties of silicon carbide (尾 -Si C) embedded nanocrystalline films were simulated. The Young's modulus, bulk modulus, shear modulus, Poisson's ratio, Lamy constant were obtained.Anisotropy factor, hardness, etc.The results show that the mechanical properties of 尾 -Si C can be improved to some extent by carbon nanoparticles, the stress-strain relationship of C / 尾 -Si C embedded films is analyzed, and the stress-strain curves in three directions are obtained.It shows that the thin film system can be regarded as isotropic material.The magnetic properties of Y / 尾 -Si C nanocrystalline films doped with yttrium (Y) atoms were studied by using semiconductor silicon carbide (尾 -Si C) as the substrate and doped with yttrium (Y) atoms to form monatomic substituted Y / 尾 -Si C nanocrystalline films.The magnetic moment, the distribution of magnetic moment, the density of states and the band structure of the upper and lower spin of Y / 尾 -Si C thin film system are simulated. The results show that the film system produces ferromagnetism, and the mechanism of doping Y atom to make 尾 -Si C ferromagnetic is analyzed.The variation of magnetic moment of Y / 尾 -Si C nanocrystalline film with hydrostatic compression stress was obtained by applying three direction compression load on doped Y / 尾 -Si C nanocrystalline film.In this paper, the optoelectronic properties of P/Si O 2 embedded films are simulated, and the electrical properties (energy band structure, density of states, electron density, population, complex dielectric function) of P/Si O 2 embedded films are obtained.Optical conductivity) and optical properties (refractive index, optical absorption spectrum, reflectivity, dissipation function), and the mechanism of the influence of P nanoparticles on the optoelectronic properties of P/Si O 2 mosaic thin films were analyzed.The results show that the optoelectronic properties of Sio _ 2 can be improved by embedding P nanoparticles in Sio _ 2 to a certain extent.The effect of the content of P) nanoparticles on the optoelectronic properties of P/Si O 2 embedded films was studied.Two supercell models with the same size of the supercell were established, in which different size of P3 and P5 nanocrystals were embedded in the supercellular model, and then a supercell model was established, which was different in size from the supercellular size of the above thin films.The photoelectric properties of three kinds of P/Si O 2 thin film models were simulated and compared.The results show that when the nanocrystalline size and supercell size are in a certain range, the larger the content of nanoparticles, the greater the conductivity, the stronger the optical absorption, the greater the dielectric constant and the greater the photoconductivity of the embedded film.
【學(xué)位授予單位】：暨南大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2015
【分類號(hào)】：TB383.2

【參考文獻(xiàn)】

相關(guān)期刊論文 前10條

1 李戈揚(yáng),施曉蓉,吳亮,許俊華,戎詠華,張惠娟;TiN/AlN納米多層膜的研究[J];材料工程;1999年11期

2 宋建全,劉正堂,郭大剛,耿東生,鄭修麟;GaP薄膜的制備與性能研究[J];材料工程;2001年10期

3 張波,李建保,孫晶晶,張淑霞,翟華嶂;納米碳化硅粉的制備及其微波介電行為[J];材料工程;2002年01期

4 韓高榮,汪建勛,杜丕一,張溪文,趙高凌;納米復(fù)合薄膜的制備及其應(yīng)用研究[J];材料科學(xué)與工程;1999年04期

5 石禮偉,李玉國,王強(qiáng),薛成山,莊惠照;磁控共濺射SiC納米顆粒/SiO_2基質(zhì)鑲嵌結(jié)構(gòu)薄膜材料的微結(jié)構(gòu)和光致發(fā)光特性[J];稀有金屬材料與工程;2005年07期

6 童燕群;馮則坤;邱景;廖健生;;FeCoB-SiO_2納米磁性顆粒膜有效磁導(dǎo)率計(jì)算與模擬[J];磁性材料及器件;2008年03期

7 林麗梅;賴發(fā)春;林永鐘;瞿燕;蓋榮權(quán);陳超英;;熱處理對(duì)直流磁控濺射ITO薄膜光電學(xué)性質(zhì)的影響[J];福建師范大學(xué)學(xué)報(bào)(自然科學(xué)版);2006年03期

8 趙曉西;李永池;;溫度對(duì)硅烯薄膜剪切力學(xué)性能影響的分子動(dòng)力學(xué)研究[J];兵器材料科學(xué)與工程;2013年06期

9 劉曉山;袁彩雷;劉桂強(qiáng);付國蘭;駱興芳;;金屬納米顆粒在Lu_2O_3薄膜中的應(yīng)變場分析[J];光子學(xué)報(bào);2014年06期

10 趙冬梅;李振偉;劉領(lǐng)弟;張艷紅;任德財(cái);李堅(jiān);;石墨烯/碳納米管復(fù)合材料的制備及應(yīng)用進(jìn)展[J];化學(xué)學(xué)報(bào);2014年02期

相關(guān)會(huì)議論文 前1條

1 賈海坤;王世斌;李林安;張世杰;;MEMS系統(tǒng)中薄膜元器件力熱性能研究[A];第十二屆全國實(shí)驗(yàn)力學(xué)學(xué)術(shù)會(huì)議論文摘要集[C];2009年

相關(guān)博士學(xué)位論文 前2條

1 肖玉華;FeCo-B_2O_3納米顆粒膜的高頻軟磁性及其各向異性調(diào)制[D];蘭州大學(xué);2009年

2 賀顯聰;Cu_2ZnSnS_4光電薄膜的電沉積制備與物理性能研究[D];南京航空航天大學(xué);2012年

相關(guān)碩士學(xué)位論文 前10條

1 周艷萍;SiC多型體的第一性原理計(jì)算研究[D];燕山大學(xué);2011年

2 孫欽軍;CuO/SiO_2納米復(fù)合薄膜的制備和特性研究[D];山東師范大學(xué);2007年

3 薛晉波;N摻雜及PdO納米顆粒對(duì)TiO_2薄膜光學(xué)性能的影響[D];太原理工大學(xué);2007年

4 王強(qiáng);TiN和TiC性質(zhì)的第一性原理研究[D];吉林大學(xué);2008年

5 楊梅慧;半導(dǎo)體/SiO_2納米顆粒鑲嵌薄膜結(jié)構(gòu)與光學(xué)性能[D];太原科技大學(xué);2008年

6 方芳;納晶硅鑲嵌二氧化硅薄膜及其發(fā)光性質(zhì)研究[D];復(fù)旦大學(xué);2009年

7 劉紅升;氮摻雜對(duì)β-SiC結(jié)構(gòu)及性能影響的第一性原理研究[D];燕山大學(xué);2009年

8 賈海坤;MEMS薄膜元器件在力—熱耦合作用下的性能測試與數(shù)值分析[D];天津大學(xué);2009年

9 孫振平;有序大孔鑭摻雜納米二氧化鈦薄膜制備及其光電特性研究[D];燕山大學(xué);2012年

10 孔宇楠;MMT組分對(duì)PI/（TiO_2+MMT）納米復(fù)合薄膜結(jié)構(gòu)與性能的影響[D];哈爾濱理工大學(xué);2013年

，

本文編號(hào)：1724564