共查询到18条相似文献,搜索用时 46 毫秒
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采用基于密度泛函理论的Materials Studio中的CASTEP模块,对金属有机物气相外延MOVPE生长m面GaN薄膜的表面反应前体的吸附过程进行研究.针对吸附粒子GaCH3和NH3在m面GaN表面不同的初始吸附位,优化计算了GaCH3和NH3在表面的吸附能、与近邻原子的距离、态密度、电荷密度分布、电子布居.计算结果表明,GaCH3在表面Ga brg2位优化之后的位置最稳定,吸附能最低,GaCH3中的Ga原子与表面邻近的N原子、Ga原子分别形成Ga-N、Ga-Ga共价键.NH3在表面N brg2位最稳定,吸附能最低,NH3中的N原子与表面邻近的Ga原子形成N-Ga共价键.通过对比在最佳吸附位的MMG中的Ga原子和NH3中的N原子与表面原子的电荷分布情况和布居数,证明上述吸附粒子与表面确实存在共价作用,形成共价键. 相似文献
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利用量子化学的密度泛函理论(DFT),对AlN的MOCVD生长中表面反应前体MMAl、DMAlNH2分别在理想、NH2覆盖AlN (0001)-Al面的吸附进行研究.通过分析表面吸附位、吸附能、分波态密度图等,确定可能的稳定吸附结构和吸附倾向.研究发现:在理想和NH2覆盖的AlN(0001)-Al面,MMAl吸附在T4位和H3位,吸附概率相近,MMAl与表面形成3个Al-Al8键(理想AlN表面)或3个Al-N8键(NH2覆盖的AlN表面).在理想AlN表面,DMAlNH2吸附在Top-Top位,与表面形成N-Al8键和Al-Al8键;在NH2覆盖的AlN表面,DMAlNH2吸附在Top位,与表面形成Al-N8键.对比两种粒子在理想和NH2覆盖表面的吸附能,发现在理想表面DMAlNH2的吸附能大于MMAl,即DMAlNH2优先吸附;在NH2覆盖表面,MMAl的吸附能明显大于DMAlNH2,即MMAl优先吸附. 相似文献
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利用量子化学计算方法,对MOVPE生长GaN薄膜的表面反应进行研究.特别针对反应前体GaCH3(简称MMG)在理想、H覆盖和NH2覆盖GaN(0001)面的吸附和扩散进行计算分析.通过建立3×3 超晶胞模型,优化计算了MMG在三种不同覆盖表面的稳定吸附位、吸附能和电子布居,搜寻了MMG在稳定吸附位之间的扩散能垒.计算结果表明:对于三种表面,MMG的稳定吸附位均为T4位和H3位,H3位比T4位略微稳定.MMG在NH2覆盖表面吸附能最大,在H覆盖表面吸附能最小,在理想表面吸附能居中.MMG中的Ga与不同的表面原子形成的化学键的键强的大小顺序为:Ga-N>Ga-Ga>Ga-H.相比于理想表面和H覆盖表面,MMG在NH2覆盖表面的扩散能垒最大,因此表面过量的NH2会抑制MMG的扩散. 相似文献
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应用量子化学的密度泛函理论,对MOCVD生长GaN/AlN薄膜的反应路径进行理论计算和分析,特别是针对Ⅲ族TMX(X=Ga,Al)与V族NH3的反应路径与温度的关系进行研究.计算结果表明:当温度T≤473.15 K时,反应自由能△G<0,TMX与NH3自发生成配位加合物TMX∶ NH3;当T≥573.15 K时,△G>0,TMX∶ NH3将重新分解为TMX和NH3.在473.15 K≤T≤573.15 K区间,将存在△G=0,即加合反应达到平衡,反应为双向可逆.随着温度的升高,从加合物变为氨基物DMX∶ NH2的反应概率加大.TMX和MMX的直接热解反应均需要高温激活,而DMX变为MMX则较容易发生.当T>873.15 K时,DMGa变为MMGa的热解反应将自发进行;当T>1273.15 K时,DMAl变为MMAl的热解反应将自发进行.在自由基CH3参与下,TMX→DMX(X=Ga、Al)的能垒仅为TMX直接热解能垒的一半,约为30 ~ 40 kcal/mol;在自由基H参与下,TMGa和TMAl的热解反应能垒更低,约为16~ 20kcal/mol.因此,自由基H的产生将大大促进TMX的热解. 相似文献
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利用量子化学的密度泛函理论,对MOVPE生长AlN的气相反应路径进行理论计算和分析,特别针对氨基物DMAlNH2形成后的多聚反应、多聚物消去甲烷反应、以及温度的影响关系进行研究.通过对不同反应路径的吉布斯自由能和反应能垒的计算,分别从热力学和动力学上确定最可能的末端气相反应前体.研究发现,氨基物通过与NH3的双分子碰撞,很容易越过较低的能垒,形成稳定的Al(NH2)3.在385 K<T<616 K,三聚物(DMAlNH2)3消去CH4变成(MMAlNH)3的反应容易发生.在641 K<T<1111 K,二聚物(DMAlNH2)2消去CH4变成(MMAlNH)2的反应容易发生.而(MMAlNH)2、(MMAlNH)3继续消去CH4生成(AlN)2、(AlN)3的反应,由于吉布斯自由能差都大于零,而且能垒也很大,故很难发生.因此,在AlN的MOVPE过程中,Al(NH2)3、(MMAlNH)2和(MMAlNH)3是最可能的三种末端气相反应前体,它们将决定AlN的表面反应生长. 相似文献
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利用第一性原理密度泛函理论方法计算研究了N2分子在M-g-C3 N4(M=Fe,Co,Ni)上的吸附,研究计算了M-g-C3 N4-N2(M=Fe,Co、Ni)构型的吸附能、结构参数以及电子性质.结果表明,N2分子可以吸附在M-g-C3 N4(M=Fe,Co,Ni)的金属上,并且延长了N≡N叁键键长.根据吸附后电子态密度的分析表明,过渡金属Fe、Co、Ni能很好的活化N2分子.同时,从差分电荷密度图上可以看出过渡金属Fe、Co、Ni与N2分子之间发生了电子的转移,电子由过渡金属Fe、Co、Ni转移到N2分子上. 相似文献
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Yasuhiro Isobe Hiromichi Ikki Tatsuyuki Sakakibara Motoaki Iwaya Tetsuya Takeuchi Satoshi Kamiyama Isamu Akasaki Takayuki Sugiyama Hiroshi Amano Mamoru Imade Yusuke Mori 《Journal of Crystal Growth》2012,351(1):126-130
We investigated unintentionally doped nonpolar a- and m-plane GaN layers grown by metalorganic vapor phase epitaxy under several sets of conditions on freestanding a- and m-plane GaN substrates. Oxygen contamination in a-plane GaN is greatly reduced by increasing the V/III ratio during growth. As a result, a high-resistivity GaN buffer layer for an AlGaN/GaN heterostructure field-effect transistor was realized. 相似文献
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Y. Tomita T. Shioda M. Sugiyama Y. Shimogaki Y. Nakano 《Journal of Crystal Growth》2009,311(10):2813-2816
Selective-area growth (SAG) of InGaN/GaN multiple quantum wells (MQWs) was performed by metalorganic vapor phase epitaxy (MOVPE). The layers of a blue light-emitting diode (LED), that includes five InGaN quantum wells, were grown on a patterned GaN template on a sapphire substrate. In order to elucidate the contribution of vapor-phase diffusion of group-III precursors to the in-plane modulation of luminescence wavelength, the width of a stripe selective growth area was 60 μm that is sufficiently larger than the typical surface diffusion length, with the mask width varied stepwise between 30 and 240 μm. The distribution of the luminescence wavelength from the MQWs was measured with cathode luminescence (CL) across the stripe growth area. The peak wavelength ranged between 420 and 500 nm. The peak shifted to longer wavelengths and became broader as the measured point approached to the mask edge. Such a shift in the peak wavelength exhibited parabolic profile in the growth area and the wider mask shifted the entire peak positions to longer wavelengths. These trends clearly indicate that the vapor-phase diffusion play a dominant role in the in-plane modulation of the luminescence wavelength in the SA-MOVPE of InGaN MQWs, when the size of a growth area and/or the mask width exceeds approximately 10 μm. 相似文献
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通过可控的化学腐蚀法完成了对碳化硅量子点的制备,而后经超声空化作用及高速层析裁剪获得水相的碳化硅量子点溶液,利用化学偶联法,一步实现了SiC量子点的表面物化特性调控。通过对制备工艺参数调整前后量子点微观形貌、光谱特性的表征,结果表明:腐蚀次数、腐蚀剂组分及腐蚀剂配比是影响碳化硅量子点光致发光效率的主要因素,调整腐蚀次数与腐蚀剂组分的配比,同时加入偶联剂分析纯硫酸,当以V(HF)∶V(HNO3)∶V(H2SO4)=6∶1∶1(体积比)的组分及比例腐蚀球磨后的β-SiC粉体时,制备出的水相碳化硅量子点光致发光相对强度最为理想。同时对碳化硅量子点表面巯基的形成机制与修饰稳定性进行了初步分析。 相似文献
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Bei Ma Reina MiyagawaWeiguo Hu Da-Bing LiHideto Miyake Kazumasa Hiramatsu 《Journal of Crystal Growth》2009,311(10):2899-2902
Approximately 2-μm-thick Si-doped a-plane GaN films with different doping concentrations were grown on approximately 8-μm-thick undoped a-plane GaN/r-sapphire by metal organic vapor phase epitaxy (MOVPE). The structural and electrical properties of the Si-doped a-plane GaN films were investigated by high-resolution X-ray diffraction (HRXRD), atomic force microscopy (AFM) and temperature-dependent Hall measurement. The results showed that a small amount of Si doping can improve the surface morphology and decrease the density of pits. Upon increasing the CH3SiH3 flow rate, the crystalline quality of the (0 0 0 2) plane was slightly improved. The highest room-temperature mobility of 83.4 cm2/Vs was obtained at a carrier density of 6.2×1018 with a CH3SiH3 flow rate of 10 sccm. 相似文献
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This paper investigates the origin of the surface reflectance spectrum for the group-V-stabilized III–V surface during MOVPE by using surface photoabsorption. A chemical shift is observed for the stoichiometry sensitive peak in the anisotropic spectra of arsenides and phosphides. The peaks observed in the phosphides are located at higher energies than the arsenides, besides the peak in each compound shows a red-shift as the lattice constant increases. To investigate the possibility of the critical point of the bulk energy state appearing in the reflectance spectrum induced by surface modification, the anisotropic spectrum during InAs-on-GaAs heteroepitaxy are measured. One monolayer InAs growth on GaAs results in a drastic change that a peak sign is reversed, accompanied by a red-shift. This can be interpreted by the optical transition change corresponding to the surface conversion from a two-As-layer c(4 × 4)-like surface in GaAs to a one-As-dimer layer having a bond axis perpendicular to the c(4 × 4) As dimer. The contribution of the GaAs bulk electronic state in the reflectance spectrum is not observed. These results support the model that the anisotropic peak originates from an optical transition of the group-V dimer. The anisotropic spectrum measurement also makes it possible to monitor the P/As surface exchange and the As-atom segregation during the InP-on-InAs heteroepitaxy. 相似文献
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对垂直转盘式MOCVD反应器生长GaN的气相化学反应路径进行研究.结合反应动力学模型,分别采用预混合进口但改变反应腔高度,以及采用环形分隔进口,对反应器的温场、流场和浓度场进行CFD数值模拟,由此确定反应器结构参数对化学反应路径的影响.通过观察主要含Ga粒子的浓度分布以及不同反应路径对生长速率的贡献,判断该反应器可能采取何种反应路径.研究发现,RDR反应器的主要反应路径是TMG热解为DMG,DMG为薄膜沉积的主要前体.反应腔高度变化对反应路径影响较小,但生长速率略有增大;当从预混合进口改为环形分隔进口时,生长更倾向于TMG热解路径,同时生长速率增大,但均匀性变差. 相似文献
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