本文關(guān)鍵詞： 密度泛函理論 寬禁帶半導(dǎo)體 CuSCN WIEN2K 光學(xué)性質(zhì)　出處：《燕山大學(xué)》2015年碩士論文　論文類型：學(xué)位論文

【摘要】：Cu SCN作為一種重要的寬禁帶半導(dǎo)體材料。由于較高透光性和光電導(dǎo)率,使其成為透明電子器件的理想選擇,尤其在染料敏化異質(zhì)結(jié)太陽能電池(DSH)和極薄吸附太陽能電池(ETA)中已得到廣泛應(yīng)用。同時具有的價(jià)格低廉、制備工藝簡便等優(yōu)點(diǎn),使其在船底材料、果樹防護(hù)涂層,測定微量元素、抗壞血酸等方面都有應(yīng)用。本文利用基于密度泛函理論的WIEN2K和CASTEP軟件,計(jì)算研究了六方晶系β相和正交晶系α相兩種結(jié)構(gòu)Cu SCN的態(tài)密度、能帶結(jié)構(gòu),以及介電函數(shù)、吸收系數(shù)、光導(dǎo)率、折射率、消光系數(shù)、反射率及能量損失函數(shù)等光學(xué)性質(zhì)。研究了晶胞中原子弛豫對六方晶系β相與正交晶系α相兩種結(jié)構(gòu)Cu SCN性能的影響,并將計(jì)算結(jié)果與實(shí)驗(yàn)測量值進(jìn)行了比較。本論文的主要研究內(nèi)容如下:首先,論文對Cu SCN的研究背景和現(xiàn)狀進(jìn)行了簡要闡述,介紹了其研究現(xiàn)狀和應(yīng)用前景,根據(jù)其研究現(xiàn)狀提出了本課題的研究內(nèi)容。其次,利用第一性原理,對六方晶系β相和正交晶系α相的Cu SCN進(jìn)行結(jié)構(gòu)優(yōu)化,研究了原子弛豫對其相關(guān)性質(zhì)如:態(tài)密度、能帶結(jié)構(gòu)及光學(xué)性質(zhì)的影響,并與相關(guān)的實(shí)驗(yàn)測量結(jié)果進(jìn)行了比較。分析了m BJ交換關(guān)聯(lián)勢用于兩種結(jié)構(gòu)Cu SCN能帶帶隙計(jì)算的準(zhǔn)確性。最后,我們比較研究了六方晶系β相與正交晶系α相兩種結(jié)構(gòu)Cu SCN的能帶性質(zhì)、紫外光吸收率和光導(dǎo)率的差異,以及在xx方向和zz方向上兩種結(jié)構(gòu)Cu SCN的光學(xué)性質(zhì)存在的差異。研究分析了六方晶系β相與正交晶系α相Cu SCN相比在應(yīng)用于太陽能電池和紫外光探測器方面存在的優(yōu)勢。從理論方面對Cu SCN的應(yīng)用前景作出了預(yù)測。
[Abstract]:As an important wide band gap semiconductor material, Cu SCN is an ideal choice for transparent electronic devices due to its high transmittance and optical conductivity. Especially, it has been widely used in dye sensitized heterojunction solar cells (DSH) and extremely thin adsorbed solar cells (ETAs). At the same time, it has the advantages of low cost and simple preparation process. It can be used in materials of ship bottom, protective coating of fruit trees, determination of trace elements, ascorbic acid, etc. In this paper, WIEN2K and CASTEP software based on density functional theory are used. The density of state, band structure, dielectric function, absorption coefficient, photoconductivity, refractive index and extinction coefficient of Cu SCN with hexagonal 尾 phase and orthogonal 偽 phase are calculated and studied. Optical properties such as reflectivity and energy loss function were studied. The effect of atomic relaxation on the properties of Cu SCN with hexagonal 尾 phase and orthorhombic 偽 phase was investigated. The main contents of this thesis are as follows: firstly, the research background and current situation of Cu SCN are briefly described. This paper introduces its research status and application prospect, and puts forward the research content of this subject according to its research status. Secondly, the first principle is used. The structure of Cu SCN in hexagonal 尾 phase and orthorhombic 偽 phase was optimized. The effects of atomic relaxation on the properties such as density of states, band structure and optical properties were studied. The accuracy of the mBJ exchange correlation potential applied to the calculation of the band gap of Cu SCN in two kinds of structures is analyzed. The differences of band properties, UV absorptivity and photoconductivity of Cu SCN with hexagonal 尾 phase and orthorhombic 偽 phase are compared. The optical properties of Cu SCN with two structures in xx direction and ZZ direction are different. The 尾 phase of hexagonal crystal system and 偽 phase of orthogonal system are studied and analyzed. Compared with the application of SCN in solar cells and UV detectors, the application prospect of Cu SCN is predicted theoretically.
【學(xué)位授予單位】：燕山大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TN304

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本文編號：1441693