應(yīng)變及摻雜對GaN及InN光電性質(zhì)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(dǎo)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(zhì)量、良好的導(dǎo)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(yīng)用前景,被認(rèn)為是21世紀(jì)最具發(fā)展空間的短波光電子器件材料。通過施加應(yīng)變及摻雜等方式能改變GaN以及InN的能帶結(jié)構(gòu),進(jìn)而影響其電學(xué)和光學(xué)性質(zhì)。盡管國內(nèi)外在Be,Mg共摻對GaN光電性能的影響以及應(yīng)變對In N,GaN光電性能影響的研究有一定的進(jìn)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(jié)果表明,當(dāng)Be,Mg摻雜GaN的摩爾數(shù)為(0.02083-0.0625)范圍內(nèi),隨著Be,Mg摻雜濃度的增加,摻雜體系晶格常數(shù)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(lán)移,在摻雜濃度范圍內(nèi),有效空穴質(zhì)量隨著摻雜濃度的增加,先減小后增大,遷移率增大,電導(dǎo)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(yīng)變對纖鋅礦結(jié)構(gòu)GaN的電子結(jié)構(gòu)及光學(xué)性質(zhì)的影響。結(jié)果顯示,GaN晶格常數(shù)隨拉應(yīng)變增加而先減小后增加,隨著壓應(yīng)變增加而減小。帶隙值隨拉應(yīng)變增加而先增加后減小。隨壓應(yīng)變增加帶隙先增加后減小,在(1%-5%)應(yīng)變范圍內(nèi)帶隙成二次函數(shù)規(guī)律變化。吸收光譜與帶隙寬度變化一致,在施加1%拉應(yīng)變時發(fā)生藍(lán)移,而繼續(xù)增加應(yīng)變吸收光譜紅移。壓應(yīng)變下吸收光譜發(fā)生藍(lán)移。使用模守恒廣義梯度近似(GGA)計算了施加應(yīng)變情況下InN的電子結(jié)構(gòu)與光學(xué)性質(zhì)。結(jié)果表明,應(yīng)變導(dǎo)致帶隙寬度變窄,且施加應(yīng)變的程度與能帶的變化呈線性關(guān)系。吸收光譜隨著單軸壓、拉應(yīng)變以及雙軸壓應(yīng)變發(fā)生紅移,而雙軸拉應(yīng)變發(fā)生藍(lán)移。其他光學(xué)性質(zhì)如靜態(tài)介電函、折射率、能量損失函數(shù)等在拉應(yīng)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(xué)位授予單位】：內(nèi)蒙古工業(yè)大學(xué)
【學(xué)位級別】：碩士
【學(xué)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(xué)位授予單位】：內(nèi)蒙古工業(yè)大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：TN304;O469
【參考文獻(xiàn)】
相關(guān)期刊論文 前8條
1 毋志民;王蒙;鄧軍權(quán);;Mn摻雜GaN稀磁半導(dǎo)體的電磁特性研究[J];原子與分子物理學(xué)報;2015年01期
2 阮興祥;張富春;張威虎;;應(yīng)力條件下GaN電子結(jié)構(gòu)及光學(xué)性質(zhì)研究[J];激光與光電子學(xué)進(jìn)展;2014年09期
3 紀(jì)延俊;杜玉杰;王美山;;Electronic structure and optical properties of Al and Mg co-doped GaN[J];Chinese Physics B;2013年11期
4 吳文濤;吳克琛;馬祖駒;灑榮建;韋永勤;李巧紅;;The First Principles Investigations of the Thermoelectric Properties of GaN with p-and n-Type Doping[J];結(jié)構(gòu)化學(xué);2012年11期
5 吳木生;徐波;劉剛;歐陽楚英;;應(yīng)變對單層二硫化鉬能帶影響的第一性原理研究[J];物理學(xué)報;2012年22期
6 周卓帆;張繼華;劉偉;楊傳仁;陳宏偉;趙強(qiáng);;雙軸應(yīng)變對纖鋅礦GaN、AlN、InN及其合金電子有效質(zhì)量的影響(英文)[J];固體電子學(xué)研究與進(jìn)展;2012年04期
7 陸穩(wěn);雷天民;;纖鋅礦GaN光電性質(zhì)的第一性原理研究[J];電子科技;2009年05期
8 邢海英;范廣涵;章勇;趙德剛;;第一性原理研究Mg,Si和Mn共摻GaN[J];物理學(xué)報;2009年01期
相關(guān)碩士學(xué)位論文 前2條
1 雷迅;纖鋅礦GaN和BN電子能帶結(jié)構(gòu)和聲子色散性質(zhì)的第一性原理研究[D];內(nèi)蒙古大學(xué);2014年
2 楊琴;Cu摻雜GaN基稀磁半導(dǎo)體的第一性原理研究[D];華東師范大學(xué);2011年
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