Mn、Cr雙摻ZnO的磁光性質的研究
發(fā)布時間：2019-07-04 08:56
【摘要】：在實驗和理論上國內外的諸多研究者對Mn、Cr摻雜ZnO體系做了大量研究并取得了很好的進展,但是在Mn、Cr摻雜ZnO體系的磁性機理與光學性質的研究還存在著較大爭議。為了探索存在爭議的原因,本文中采用自旋密度泛函理論(DFT)下的廣義梯度近似(GGA+U)平面波超軟贗勢法構建了含氧空位以及不含氧空位的Mn、Cr雙摻以及(Mn,Cr)共摻超胞模型,分析了沿c軸和垂直c軸方向摻雜磁性粒子距離對ZnO的結構穩(wěn)定性、磁交換能以及吸收光譜的影響。無氧空位時,沿c軸方向,Mn、Cr雙摻和(Mn,Cr)共摻體系隨著磁性粒子距離逐漸增大,摻雜后的超胞結構越穩(wěn)定;沿垂直c軸方向,Mn、Cr雙摻體系隨著距離逐漸增大,摻雜后的超胞結構越穩(wěn)定;(Mn,Cr)共摻體系隨著距離逐漸增大,摻雜后的超胞結構穩(wěn)越定性越低。含氧空位時,沿c軸方向的情況與無氧空位時相同;沿垂直c軸方向,Mn雙摻體系隨著距離逐漸增大,摻雜后的超胞結構穩(wěn)越定性越低;Cr雙摻和(Mn,Cr)共摻體系隨著距離逐漸增大,超胞結構越穩(wěn)定。沿垂直c軸方向,無氧空位時Mn、Cr雙摻體系的居里溫度能夠達到室溫以上,但(Mn,Cr)共摻體系的居里溫度未達到室溫以上;含氧空位時只有(Mn,Cr)共摻體系的居里溫度能夠達到室溫以上。在250-350nm波長范圍內,無氧空位時,沿c軸方向,Mn、Cr雙摻和(Mn,Cr)共摻體系吸收光譜都發(fā)生了藍移現(xiàn)象,隨著磁性粒子距離逐漸增大,雙摻體系的吸收光譜藍移減弱;沿垂直c軸方向,Mn雙摻體系吸收光譜發(fā)生了藍移現(xiàn)象,隨著摻雜距離增大,雙摻體系的吸收光譜藍移減弱;Cr雙摻和(Mn,Cr)共摻體系吸收光譜也發(fā)生明顯的藍移現(xiàn)象,但是隨著摻雜距離增大,吸收光譜藍移增強。含氧空位時,沿c軸方向,Mn雙摻、(Mn,Cr)共摻體系吸收光譜發(fā)生紅移現(xiàn)象,隨著摻雜距離增大,紅移逐漸減弱;Cr雙摻體系吸收光譜發(fā)生紅移現(xiàn)象,隨著摻雜距離增大,吸收光譜紅移逐漸增強;沿垂直c軸方向,Mn、Cr雙摻和(Mn,Cr)共摻體系吸收光譜發(fā)生了紅移現(xiàn)象,隨著摻雜距離增大,紅移增強。通過Mn、Cr雙摻ZnO的模擬計算,得到有氧空位或無氧空位時沿c軸與沿垂直c軸對吸收光譜和磁性影響的可靠數(shù)據(jù),解決了實驗與理論中所存在的分歧,這對設計和制備新型ZnO摻雜體系的光學和磁性功能材料有一定的理論指導意義。
[Abstract]:In experiment and theory, many researchers at home and abroad have done a lot of research on Mn,Cr doped ZnO system and made good progress, but there is still a lot of controversy in the study of magnetic mechanism and optical properties of Mn,Cr doped ZnO system. In order to explore the cause of controversy, the plane wave ultra-soft pseudopotential method of generalized gradient approximate (GGA U) under spin density functional theory (DFT) is used to construct the Mn,Cr double-doping and (Mn,Cr) co-doping supercell models of oxygen-containing vacancy and oxygen-free vacancy. The effects of magnetic particle distance along c-axis and vertical c-axis on the structural stability, magnetic exchange energy and absorption spectrum of ZnO are analyzed. In the absence of oxygen vacancy, along the c axis, the supercell structure of Mn,Cr double doping (Mn,Cr) co-doping system increases with the increase of magnetic particle distance, the more stable the supercell structure is along the vertical c-axis direction, the more stable the supercell structure is with the increase of distance, and (Mn,Cr) the more stable the supercell structure is with the increase of distance. Along the vertical c-axis direction, the supercell structure of Mn double doping system increases with the increase of distance, and the stability of supercell structure decreases with the increase of distance, and the supercell structure of Cr double doping (Mn,Cr) co-doping system increases with the increase of distance. Along the vertical c axis, the Curie temperature of Mn,Cr double doping system can reach above room temperature when there is no oxygen vacancy, but the Curie temperature of (Mn,Cr) co-doping system is not above room temperature, and the Curie temperature of (Mn,Cr) co-doping system can reach above room temperature when oxygen vacancy is present. In the wavelength range of 250-350nm, the blue shift of the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system occurs along the c axis, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases along the vertical c axis direction, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the doping distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance. The absorption spectrum of Cr double doping (Mn,Cr) co-doping system also has obvious blue shift, but with the increase of doping distance, the blue shift of absorption spectrum increases. When there is oxygen vacancy, the absorption spectrum of Mn double doping and (Mn,Cr) co-doping system has red shift along the c axis, and the red shift decreases with the increase of doping distance, and the absorption spectrum of Cr double doping system has red shift phenomenon, and the red shift of absorption spectrum increases with the increase of doping distance. Along the vertical c axis, the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system has a red shift phenomenon, and the red shift increases with the increase of doping distance. Through the simulation calculation of Mn,Cr double doping ZnO, the reliable data of the influence of aerobic vacancy or oxygen free vacancy on absorption spectrum and magnetism along c axis and vertical c axis are obtained, which solves the differences between experiment and theory, which has certain theoretical guiding significance for the design and preparation of optical and magnetic functional materials of new ZnO doping system.
【學位授予單位】：內蒙古工業(yè)大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TN304
本文編號：2509798
[Abstract]:In experiment and theory, many researchers at home and abroad have done a lot of research on Mn,Cr doped ZnO system and made good progress, but there is still a lot of controversy in the study of magnetic mechanism and optical properties of Mn,Cr doped ZnO system. In order to explore the cause of controversy, the plane wave ultra-soft pseudopotential method of generalized gradient approximate (GGA U) under spin density functional theory (DFT) is used to construct the Mn,Cr double-doping and (Mn,Cr) co-doping supercell models of oxygen-containing vacancy and oxygen-free vacancy. The effects of magnetic particle distance along c-axis and vertical c-axis on the structural stability, magnetic exchange energy and absorption spectrum of ZnO are analyzed. In the absence of oxygen vacancy, along the c axis, the supercell structure of Mn,Cr double doping (Mn,Cr) co-doping system increases with the increase of magnetic particle distance, the more stable the supercell structure is along the vertical c-axis direction, the more stable the supercell structure is with the increase of distance, and (Mn,Cr) the more stable the supercell structure is with the increase of distance. Along the vertical c-axis direction, the supercell structure of Mn double doping system increases with the increase of distance, and the stability of supercell structure decreases with the increase of distance, and the supercell structure of Cr double doping (Mn,Cr) co-doping system increases with the increase of distance. Along the vertical c axis, the Curie temperature of Mn,Cr double doping system can reach above room temperature when there is no oxygen vacancy, but the Curie temperature of (Mn,Cr) co-doping system is not above room temperature, and the Curie temperature of (Mn,Cr) co-doping system can reach above room temperature when oxygen vacancy is present. In the wavelength range of 250-350nm, the blue shift of the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system occurs along the c axis, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases along the vertical c axis direction, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the doping distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance, and the blue shift of the absorption spectrum of the double doping system decreases with the increase of the magnetic particle distance. The absorption spectrum of Cr double doping (Mn,Cr) co-doping system also has obvious blue shift, but with the increase of doping distance, the blue shift of absorption spectrum increases. When there is oxygen vacancy, the absorption spectrum of Mn double doping and (Mn,Cr) co-doping system has red shift along the c axis, and the red shift decreases with the increase of doping distance, and the absorption spectrum of Cr double doping system has red shift phenomenon, and the red shift of absorption spectrum increases with the increase of doping distance. Along the vertical c axis, the absorption spectrum of Mn,Cr double doping (Mn,Cr) co-doping system has a red shift phenomenon, and the red shift increases with the increase of doping distance. Through the simulation calculation of Mn,Cr double doping ZnO, the reliable data of the influence of aerobic vacancy or oxygen free vacancy on absorption spectrum and magnetism along c axis and vertical c axis are obtained, which solves the differences between experiment and theory, which has certain theoretical guiding significance for the design and preparation of optical and magnetic functional materials of new ZnO doping system.
【學位授予單位】：內蒙古工業(yè)大學
【學位級別】：碩士
【學位授予年份】：2017
【分類號】：TN304
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