本文用SCF ab initio方法对插入反应SiH_2(~1A_1)+H_2→SiH_4的反应物、产物及过渡态,在3-21G基组下优化出了它们的几何构型,并计算了该构型下的频率,进而计算了该反应的热焓△H。自由能AG和平衡常数K_D,计算结果指出在1500K以下该反应...本文用SCF ab initio方法对插入反应SiH_2(~1A_1)+H_2→SiH_4的反应物、产物及过渡态,在3-21G基组下优化出了它们的几何构型,并计算了该构型下的频率,进而计算了该反应的热焓△H。自由能AG和平衡常数K_D,计算结果指出在1500K以下该反应是放热的,能自发进行,然后,用Eyring过渡态理论计算了该反应的速度常数k(T),其值与Inoue的实验结果符合得很好。展开更多
Driven by pulse modulated radio-frequency plasma in capacitively coupled discharge are studied by source, the behavior of SiH4/N2/02 using a one-dimensional fluid model. Totally, 48 different species （electrons, ions...Driven by pulse modulated radio-frequency plasma in capacitively coupled discharge are studied by source, the behavior of SiH4/N2/02 using a one-dimensional fluid model. Totally, 48 different species （electrons, ions, neutrals, radicals and excited species） are involved in this simulation. Time evolution of the particle densities and electron temperature with different duty cycles are obtained, as well as the electronegativity nsiH-3 /ne of the main negative ion （Sill3 ）. The results show that, by reducing the duty cycle, higher electron temperature and particle density can be achieved for the same average dissipated power, and the ion energy can also be effectively reduced, which will offer evident improvement in plasma deposition processes compared with the case of continuous wave discharge.展开更多
A two-dimensional （2D） fluid model is presented to study the behavior of silicon plasma mixed with SiH4 , N2 , and NH3 in a radio-frequency capacitively coupled plasma （CCP） reactor. The plasma–wall interaction ...A two-dimensional （2D） fluid model is presented to study the behavior of silicon plasma mixed with SiH4 , N2 , and NH3 in a radio-frequency capacitively coupled plasma （CCP） reactor. The plasma–wall interaction （including the deposition） is modeled by using surface reaction coefficients. In the present paper we try to identify, by numerical simulations, the effect of variations of the process parameters on the plasma properties. It is found from our simulations that by increasing the gas pressure and the discharge gap, the electron density profile shape changes continuously from an edge-high to a center-high, thus the thin films become more uniform. Moreover, as the N2 /NH3 ratio increases from 6/13 to 10/9, the hydrogen content can be significantly decreased, without decreasing the electron density significantly.展开更多
文摘本文用SCF ab initio方法对插入反应SiH_2(~1A_1)+H_2→SiH_4的反应物、产物及过渡态,在3-21G基组下优化出了它们的几何构型,并计算了该构型下的频率,进而计算了该反应的热焓△H。自由能AG和平衡常数K_D,计算结果指出在1500K以下该反应是放热的,能自发进行,然后,用Eyring过渡态理论计算了该反应的速度常数k(T),其值与Inoue的实验结果符合得很好。
基金supported by National Natural Science Foundation of China (No.10775025)Important National Science & Technology Specific Project of China (No.2011ZX02403-001)Program for New Century Excellent Talents in University of China (NCET-08-0073)
文摘Driven by pulse modulated radio-frequency plasma in capacitively coupled discharge are studied by source, the behavior of SiH4/N2/02 using a one-dimensional fluid model. Totally, 48 different species （electrons, ions, neutrals, radicals and excited species） are involved in this simulation. Time evolution of the particle densities and electron temperature with different duty cycles are obtained, as well as the electronegativity nsiH-3 /ne of the main negative ion （Sill3 ）. The results show that, by reducing the duty cycle, higher electron temperature and particle density can be achieved for the same average dissipated power, and the ion energy can also be effectively reduced, which will offer evident improvement in plasma deposition processes compared with the case of continuous wave discharge.
基金Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603)the National Natural Science Foundation of China (Grant Nos. 11105057 and 10775025)+1 种基金the Natural Science Foundation of Hubei Province of China (Grant No. 2007ABA035)the Program for New Century Excellent Talents in University of China (Grant No. NCET-08-0073)
文摘A two-dimensional （2D） fluid model is presented to study the behavior of silicon plasma mixed with SiH4 , N2 , and NH3 in a radio-frequency capacitively coupled plasma （CCP） reactor. The plasma–wall interaction （including the deposition） is modeled by using surface reaction coefficients. In the present paper we try to identify, by numerical simulations, the effect of variations of the process parameters on the plasma properties. It is found from our simulations that by increasing the gas pressure and the discharge gap, the electron density profile shape changes continuously from an edge-high to a center-high, thus the thin films become more uniform. Moreover, as the N2 /NH3 ratio increases from 6/13 to 10/9, the hydrogen content can be significantly decreased, without decreasing the electron density significantly.
