本文選題：第一性原理 + 黑磷��； 參考：《伊犁師范學(xué)院》2017年碩士論文

【摘要】：本文采用第一性原理計(jì)算方法,主要計(jì)算了純黑磷、N單摻雜黑磷、稀土元素(Sc、Y、La、Ce、Pr、Nd、Sm、Eu、Gd、Tb、Dy、Ho、Er、Tm、Yb)單摻雜黑磷以及分別與N共摻雜黑磷的能帶結(jié)構(gòu)、態(tài)密度和光學(xué)性質(zhì),計(jì)算分析的結(jié)果如下:首先計(jì)算分析了純黑磷的能帶結(jié)構(gòu)、態(tài)密度和光學(xué)性質(zhì),計(jì)算得到純黑磷的禁帶寬度為0.967e V,且導(dǎo)帶主要由P的3p態(tài)貢獻(xiàn),而價(jià)帶主要由P的3p態(tài)和3s態(tài)貢獻(xiàn)。光學(xué)性質(zhì)方面,純黑磷的介電實(shí)部ε2,靜介電常數(shù)值為6.55;介電虛部ε2主要有兩個(gè)明顯的峰,分別出現(xiàn)在3.45e V和5.69eV;吸收峰在能量為6.55eV處達(dá)到最大峰級(jí)2.44×105 cm-1;反射譜的主峰在7.4e V處,能量損失峰在12.9eV附近。然后計(jì)算分析了N單摻雜黑磷的能帶結(jié)構(gòu)、態(tài)密度和光學(xué)性質(zhì),摻雜后的禁帶寬度要略小于純黑磷的禁帶寬度。N單摻雜黑磷后,N與周圍的P相互作用,導(dǎo)帶和價(jià)帶的能級(jí)數(shù)目也明顯增多。光學(xué)性質(zhì)方面,N單摻雜黑磷的靜介電常數(shù)要小于純黑磷的靜介電常數(shù),導(dǎo)電性增強(qiáng);比較N單摻雜黑磷和純黑磷的介電虛部峰、吸收譜主峰、反射譜主峰和折射譜主峰的位置變化,發(fā)現(xiàn)主峰位置都向低能方向移動(dòng),發(fā)生了紅移現(xiàn)象。最后計(jì)算分析了稀土元素單摻雜以及分別與N共摻雜黑磷的能帶結(jié)構(gòu)、態(tài)密度和光學(xué)性質(zhì),從能帶結(jié)構(gòu)可以看出,摻雜后的禁帶寬度要小于純黑磷的禁帶寬度,除Ce與N共摻雜和Yb單摻雜,Ce與N共摻雜黑磷的導(dǎo)帶和價(jià)帶重合呈現(xiàn)出了金屬性,而Yb單摻雜黑磷的禁帶寬度要稍微大于純黑磷的禁帶寬度。導(dǎo)帶和價(jià)帶的能級(jí)數(shù)目也明顯增多,這是稀土元素單摻雜和與N共摻雜黑磷后,稀土元素與周圍的P相互作用。從態(tài)密度圖可以發(fā)現(xiàn),從Ce往后的元素?fù)诫s,則是由4f態(tài)貢獻(xiàn)較多,而Sc、Y、La單摻雜和共摻雜的態(tài)密度峰主要由3d、4d、5d態(tài)貢獻(xiàn),這是由于從Ce元素開(kāi)始的元素?fù)碛?f態(tài)電子。從光學(xué)性質(zhì)圖看出,純黑磷、稀土元素單摻雜黑磷和稀土元素與N共摻雜黑磷的介電虛部圖、吸收譜圖、反射譜圖和能量損耗圖,發(fā)現(xiàn)在低能部分差別較大,當(dāng)能量大于12.5eV后,變化趨勢(shì)趨于一致;比較介電虛部峰、吸收譜主峰、反射譜主峰和折射譜主峰的位置變化,發(fā)現(xiàn)主峰位置都向低能方向移動(dòng),因此可以判斷單摻雜和共摻雜后發(fā)生了紅移現(xiàn)象。
[Abstract]:In this paper, the energy band structure, density of states and optical properties of pure black phosphorus and its monodoped black phosphorus, the rare earth element scabs, the rare earth element, the rare earth, the rare earth The results of calculation and analysis are as follows: firstly, the band structure, density of states and optical properties of pure black phosphorus are calculated and analyzed. The band gap of pure black phosphorus is 0.967e V, and the conduction band is mainly contributed by the 3p state of P. The valence band is mainly contributed by the 3p and 3s states of P. In terms of optical properties, the dielectric constant value of pure black phosphorus is 6.55, the dielectric imaginary 蔚 _ 2 has two main peaks, which are 3.45e V and 5.69 EV, the absorption peak reaches the maximum peak level of 2.44 脳 10 ~ 5 cm ~ (-1) at 6.55 EV, and the main peak of reflection spectrum is at 7.4e V. The energy loss peak is about 12.9 EV. Then, the energy band structure, density of states and optical properties of N-doped black phosphorus are calculated and analyzed. The bandgap after doping is slightly smaller than that of pure black phosphorus. The number of energy levels of conduction band and valence band also increased obviously. In terms of optical properties, the static dielectric constant of N-doped black phosphorus is smaller than that of pure black phosphorus, and its conductivity is enhanced. It is found that the position of the main peak of the reflection spectrum and the main peak of the refraction spectrum are all moving towards the direction of low energy, and the phenomenon of red shift occurs. Finally, the band structure, density of states and optical properties of rare earth elements doped and co-doped with N respectively are calculated and analyzed. From the band structure, it can be seen that the bandgap of doped black phosphorus is smaller than that of pure black phosphorus. Except ce and N co-doping and Yb mono-doped ce and N co-doped black phosphorus, the conduction band and valence band coincidence showed gold properties, while the band gap of Yb monodoped black phosphorus was slightly larger than that of pure black phosphorus. The energy levels of conduction band and valence band also increased obviously. This is the interaction of rare earth element with the surrounding P after single doping of rare earth element and co-doping of black phosphorus with N. From the density diagram of states, it can be found that the doping from ce is mainly due to the contribution of 4f state, while the peak of state density of single doping and co-doping of ScPY La is mainly contributed by the 5d state of 3dU 4dn, which is due to the fact that the element starting from ce has 4f state electrons. It can be seen from the optical properties diagram that pure black phosphorus, rare earth element monodoped black phosphorus and rare earth element co-doped black phosphorus with N are the dielectric imaginary part, absorption spectrum, reflection spectrum and energy loss diagram. It is found that there is a great difference in the low energy part, when the energy is more than 12.5 EV, the optical properties of pure black phosphorus, rare earth element doped black phosphorus and rare earth element co-doped black phosphorus with N are more than 12.5eV. The change trend tends to be the same, and comparing the position of the main peak of dielectric imaginary peak, absorption spectrum, reflection spectrum and refraction spectrum, it is found that the position of the main peak moves to the direction of low energy, so it can be judged that the red shift occurs after single doping and co-doping.
【學(xué)位授予單位】：伊犁師范學(xué)院
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O469

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