應變及摻雜對GaN及InN光電性質影響的第一性原理研究
發(fā)布時間：2019-01-19 12:43
【摘要】：以氮化鎵及氮化銦為首的第三代半導體材料,由于具有高電子飽和速率、高電子遷移率、較小的有效電子質量、良好的導熱性能以及穩(wěn)定的物化性能,因此在高頻、高功率的短波電子元器件制作上有著巨大的應用前景,被認為是21世紀最具發(fā)展空間的短波光電子器件材料。通過施加應變及摻雜等方式能改變GaN以及InN的能帶結構,進而影響其電學和光學性質。盡管國內外在Be,Mg共摻對GaN光電性能的影響以及應變對In N,GaN光電性能影響的研究有一定的進展,但是研究過程中仍存在不足之處,還有待深入。本論文通過密度泛函理論(DFT)框架下的廣義梯度近似(GGA)的方法,計算研究了Be,Mg摻雜對GaN體系的光電性能的影響。計算結果表明,當Be,Mg摻雜GaN的摩爾數為(0.02083-0.0625)范圍內,隨著Be,Mg摻雜濃度的增加,摻雜體系晶格常數增加,體積增加,總能量升高,穩(wěn)定性下降,體系形成能增加,摻雜越困難;隨著摻雜濃度的增加帶隙變寬,吸收光譜發(fā)生藍移,在摻雜濃度范圍內,有效空穴質量隨著摻雜濃度的增加,先減小后增大,遷移率增大,電導率隨著濃度變化先增加后減小。使用第一性原理密度泛函理論(DFT)框架的廣義梯度近似(GGA+U)的方法研究了應變對纖鋅礦結構GaN的電子結構及光學性質的影響。結果顯示,GaN晶格常數隨拉應變增加而先減小后增加,隨著壓應變增加而減小。帶隙值隨拉應變增加而先增加后減小。隨壓應變增加帶隙先增加后減小,在(1%-5%)應變范圍內帶隙成二次函數規(guī)律變化。吸收光譜與帶隙寬度變化一致,在施加1%拉應變時發(fā)生藍移,而繼續(xù)增加應變吸收光譜紅移。壓應變下吸收光譜發(fā)生藍移。使用模守恒廣義梯度近似(GGA)計算了施加應變情況下InN的電子結構與光學性質。結果表明,應變導致帶隙寬度變窄,且施加應變的程度與能帶的變化呈線性關系。吸收光譜隨著單軸壓、拉應變以及雙軸壓應變發(fā)生紅移,而雙軸拉應變發(fā)生藍移。其他光學性質如靜態(tài)介電函、折射率、能量損失函數等在拉應變下變化顯著,且單軸比雙軸增加更明顯。
[Abstract]:The third generation semiconductor materials, led by gallium nitride and indium nitride, have high electron saturation rate, high electron mobility, small effective electron mass, good thermal conductivity and stable physicochemical properties. High power short-wave electronic devices have a great application prospect, and are considered as the most promising materials for the development of short-wave optoelectronic devices in the 21st century. The band structure of GaN and InN can be changed by strain and doping, which will affect the electrical and optical properties. Although there has been some progress in the study of the effect of Be,Mg co-doping on the photoelectric properties of GaN and the effect of strain on the photoelectric properties of In Ngan, there are still some deficiencies in the research process and need to be further explored. In this paper, the influence of Be,Mg doping on the optoelectronic properties of GaN system is calculated by using the generalized gradient approximation (GGA) method under the framework of density functional theory (DFT). The calculated results show that when the molar number of Be,Mg doped GaN is (0.02083-0.0625), with the increase of Be,Mg doping concentration, the lattice constant increases, the volume increases, the total energy increases, and the stability decreases with the increase of Be,Mg doping concentration. The formation energy of the system increases and the doping becomes more difficult. With the increase of doping concentration, the band gap becomes wider and the absorption spectrum is blue shifted. In the range of doping concentration, the effective hole mass decreases first and then increases, and the mobility increases with the increase of doping concentration, and the conductivity increases first and then decreases with the increase of concentration. The effect of strain on the electronic structure and optical properties of wurtzite structure GaN is studied by using the generalized gradient approximation (GGA U) method of the first-principles density functional theory (DFT) frame. The results show that the lattice constant of GaN decreases first and then increases with the increase of tensile strain, and decreases with the increase of compressive strain. The band gap value increases first and then decreases with the increase of tensile strain. With the increase of compressive strain, the band gap increases first and then decreases, and the band gap changes into quadratic function in the strain range of (1-5%). The absorption spectrum is consistent with the band gap width, and the blue shift occurs when 1% tensile strain is applied, while the red shift of the strain absorption spectrum continues to increase. Blue shift occurs in absorption spectra under compressive strain. The electronic structure and optical properties of InN under applied strain are calculated by using Modulus conserved generalized gradient approximation (GGA). The results show that the band gap width is narrowed due to strain, and the degree of strain applied is linearly related to the change of energy band. The absorption spectra show red shift with uniaxial compression, tensile strain and biaxial compression strain, and blue shift with biaxial tension strain. Other optical properties, such as static dielectric function, refractive index and energy loss function, change significantly under tensile strain, and the uniaxial increase is more obvious than that of biaxial.
【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;O469
本文編號：2411390
[Abstract]:The third generation semiconductor materials, led by gallium nitride and indium nitride, have high electron saturation rate, high electron mobility, small effective electron mass, good thermal conductivity and stable physicochemical properties. High power short-wave electronic devices have a great application prospect, and are considered as the most promising materials for the development of short-wave optoelectronic devices in the 21st century. The band structure of GaN and InN can be changed by strain and doping, which will affect the electrical and optical properties. Although there has been some progress in the study of the effect of Be,Mg co-doping on the photoelectric properties of GaN and the effect of strain on the photoelectric properties of In Ngan, there are still some deficiencies in the research process and need to be further explored. In this paper, the influence of Be,Mg doping on the optoelectronic properties of GaN system is calculated by using the generalized gradient approximation (GGA) method under the framework of density functional theory (DFT). The calculated results show that when the molar number of Be,Mg doped GaN is (0.02083-0.0625), with the increase of Be,Mg doping concentration, the lattice constant increases, the volume increases, the total energy increases, and the stability decreases with the increase of Be,Mg doping concentration. The formation energy of the system increases and the doping becomes more difficult. With the increase of doping concentration, the band gap becomes wider and the absorption spectrum is blue shifted. In the range of doping concentration, the effective hole mass decreases first and then increases, and the mobility increases with the increase of doping concentration, and the conductivity increases first and then decreases with the increase of concentration. The effect of strain on the electronic structure and optical properties of wurtzite structure GaN is studied by using the generalized gradient approximation (GGA U) method of the first-principles density functional theory (DFT) frame. The results show that the lattice constant of GaN decreases first and then increases with the increase of tensile strain, and decreases with the increase of compressive strain. The band gap value increases first and then decreases with the increase of tensile strain. With the increase of compressive strain, the band gap increases first and then decreases, and the band gap changes into quadratic function in the strain range of (1-5%). The absorption spectrum is consistent with the band gap width, and the blue shift occurs when 1% tensile strain is applied, while the red shift of the strain absorption spectrum continues to increase. Blue shift occurs in absorption spectra under compressive strain. The electronic structure and optical properties of InN under applied strain are calculated by using Modulus conserved generalized gradient approximation (GGA). The results show that the band gap width is narrowed due to strain, and the degree of strain applied is linearly related to the change of energy band. The absorption spectra show red shift with uniaxial compression, tensile strain and biaxial compression strain, and blue shift with biaxial tension strain. Other optical properties, such as static dielectric function, refractive index and energy loss function, change significantly under tensile strain, and the uniaxial increase is more obvious than that of biaxial.
【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;O469
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