本文選題：第一性原理 + 脈沖激光沉積　； 參考：《哈爾濱理工大學(xué)》2016年碩士論文

【摘要】：近年來(lái),薄膜制造技術(shù)的發(fā)展,極大推動(dòng)了電光功能材料薄膜在光全息儲(chǔ)存、光信息相位共軛、電光開(kāi)關(guān)以及微電子集成等應(yīng)用領(lǐng)域的研究。鉭鈮酸鉀(KTaxNb1-xO3,KTN)晶體具有經(jīng)典ABO3鈣鈦礦結(jié)構(gòu),因優(yōu)良的二次電光性能和鐵電性能是優(yōu)秀的電光信息功能材料之一。本文研究了Ta/Nb為1:1的鉭鈮酸鉀材料,利用基于密度泛函理論的第一性原理方法研究了有序KTN的結(jié)構(gòu)與彈性性能,鉀氧空位KTN的結(jié)構(gòu)及光學(xué)性能,有序及Li原子摻雜KTN(KLTN)薄膜的結(jié)構(gòu)及光學(xué)性能;運(yùn)用脈沖激光沉積(Pulsed Laser Deposition,簡(jiǎn)稱PLD)法在Pt和石英襯底上制備了擇優(yōu)取向度高的KTN薄膜,并利用雙光束紫外可見(jiàn)分光光度計(jì)、橢偏儀研究了KTN薄膜的吸收、透射和折射等光學(xué)特性。首先,在Material Studio軟件平臺(tái)上構(gòu)建了有序KTN晶體、鉀氧空位KTN晶體、有序KTN薄膜以及Li原子摻雜KTN薄膜模型,然后運(yùn)用局域態(tài)密度近似(LDA)研究計(jì)算了它們的結(jié)構(gòu)、彈性、光學(xué)等物理性質(zhì),討論有序結(jié)構(gòu)及缺陷結(jié)構(gòu)對(duì)材料性能的影響,并探究了(100)晶向的KTN和KLTN薄膜的光學(xué)性能。利用脈沖激光沉積法在Pt襯底上制備了(100)晶向上擇優(yōu)取向高達(dá)94.62%高品質(zhì)KTN薄膜,運(yùn)用雙光束紫外可見(jiàn)分光光度計(jì)實(shí)現(xiàn)對(duì)薄膜的吸收和透射光譜曲線測(cè)量,發(fā)現(xiàn)KTN薄膜的吸收邊在300 nm附近,在320~900 nm波長(zhǎng)范圍內(nèi)透射率高達(dá)80%,利用橢偏儀對(duì)薄膜折射率等光學(xué)性質(zhì)進(jìn)行了測(cè)試與分析,得出KTN薄膜在可見(jiàn)光和近紅外光波段的折射率n和消光系數(shù)k隨著波長(zhǎng)的增大而減小,符合正常色散Cauchy模型。
[Abstract]:In recent years, the development of thin film manufacturing technology has greatly promoted the research of electro-optic functional material films in the fields of optical holographic storage, optical information phase conjugation, electro-optic switch and microelectronic integration. Potassium tantalum niobate KTaxNb1-xO3 (KTNN) crystal has a classical ABO3 perovskite structure and is one of the excellent electro-optic information functional materials due to its excellent secondary electro-optic and ferroelectric properties. In this paper, Ta/Nb 1:1 potassium tantalum niobate materials are studied. The structure and elastic properties of ordered KTN, the structure and optical properties of KTN with potassium oxygen vacancy are studied by using the first-principle method based on density functional theory. The structure and optical properties of ordered and Li doped KTNN KLN thin films were studied. High preferred KTN thin films were prepared on Pt and quartz substrates by pulsed laser deposition, and double beam UV-Vis spectrophotometer was used. The absorption, transmission and refraction of KTN thin films have been studied by ellipsometry. First of all, an ordered KTN crystal, a KTN crystal with potassium oxygen vacancy, an ordered KTN film and a Li atom doped KTN thin film model are constructed on the Material Studio software platform. Then the structure and elasticity of these crystals are studied by using the local density of states approximation (LDAA). The effects of ordered structure and defect structure on the properties of KTN and KLTN thin films with crystal orientation are discussed. High quality KTN thin films with preferential orientation up to 94.62% were prepared on Pt substrates by pulsed laser deposition. The absorption and transmission spectra of the films were measured by dual-beam UV-Vis spectrophotometer. It is found that the absorption edge of KTN thin film is near 300nm and the transmittance is as high as 80 in the wavelength range of 320,900 nm. The optical properties such as refractive index of the film are measured and analyzed by ellipsometry. It is found that the refractive index n and extinction coefficient k of KTN thin films decrease with the increase of wavelength in both visible and near infrared wavelengths, which are consistent with the normal dispersion Cauchy model.
【學(xué)位授予單位】：哈爾濱理工大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2016
【分類號(hào)】：O484

【參考文獻(xiàn)】

相關(guān)期刊論文 前4條

1 楊春燕;張蓉;;First-principles study of the structural,elastic,and optical properties for Sr_(0.5)Ca_(0.5)TiO_3[J];Chinese Physics B;2014年02期

2 管慶才,王繼揚(yáng),魏景謙,劉耀崗,蔣民華,王大地,楊華光,葉佩弦;Fe:KTN晶體的二波耦合特性研究[J];光學(xué)學(xué)報(bào);1992年11期

3 管慶才,王民,王繼揚(yáng),魏景謙,劉耀崗;Cu:KTN晶體的生長(zhǎng)和光折變研究[J];人工晶體學(xué)報(bào);1991年Z1期

4 王繼揚(yáng),魏景謙,劉耀崗,管慶才,王民;立方相KTN晶體的熔鹽提拉法生長(zhǎng)及其性質(zhì)[J];人工晶體學(xué)報(bào);1991年Z1期

，

本文編號(hào)：1854052