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¶ÔµÃµ½µÄÎÞ¶¨ÐÎÌåϵ½á¹¹ÓÃÃÉÌØ¿¨Â壨Monte Carlo£©ºÍÖ÷·½³ÌÄ£Äâ¼ÆËãÁ˵ç×ӺͿÕÑ¨Ç¨ÒÆÂÊ¡£¼ÆËã½á¹û±íÃ÷£¬UFFÁ¦³¡Ä£ÄâµÃµ½µÄ½á¹¹£¬Ã»Óп¼ÂǼ«»¯µÄλµãÄÜ£¬Á½ÖÖ¼ÆËã·½·¨¶¼ÊÇ¿ÕÑ¨Ç¨ÒÆÂʱȵç×ÓÇ¨ÒÆÂʴ󣻿¼ÂǼ«»¯µÄλµãÄÜ£¬µç×ÓÇ¨ÒÆÂʱȿÕѨ´ó£¬ÇÒÇ¨ÒÆÂÊËæµç³¡µÄÔö´ó¶øÔö´ó£¬·ûºÏPoole-FrenkelÐÐΪ¡£DreidingÁ¦³¡Ä£ÄâµÃµ½µÄ½á¹¹£¬Ã»Óп¼ÂÇλµãÄܼ«»¯Ê±£¬Á½ÖÖ¼ÆËã·½·¨¶¼ÊÇ¿ÕÑ¨Ç¨ÒÆÂʺ͵ç×ÓÇ¨ÒÆÂÊÏ൱£»¿¼ÂÇλµãÄܼ«»¯ºó£¬¿ÕÑ¨Ç¨ÒÆÂÊ´óÓÚµç×ÓÇ¨ÒÆÂÊ£¬ÔÒòÊÇ¿ÕÑ¨×ªÒÆ»ý·Ö´óÓÚµç×Ó×ªÒÆ»ý·Ö£¨ñîºÏÇ¿£©£¬¿ÉÄÜÊǵç×ÓÏÝÚåÌ«É˵Ã÷¶Ñ»ý·½Ê½ÊǾö¶¨ÎïÖÊÔØÁ÷×Ó´«ÊäÄÜÁ¦µÄ¹Ø¼üÒòËØ¡£ËæºóÎÒÃÇÓÖ¿¼ÂÇÁ˶¯Ì¬µÄµçºÉ×ªÒÆ»ý·ÖËæÊ±¼ä£¨1ps£¬10psºÍ100ps£©±ä»¯£¬¶Ìʱ¼ä1psºÍ³¤Ê±¼ä100ps±ä»¯Ç÷ÊÆÊÇÒ»ÑùµÄ£¬ËùÒÔ¿ÉÒÔÓöÌʱ¼äµÄµçºÉ×ªÒÆ»ý·ÖÀ´Ô¤²â³¤Ê±¼äµÄµçºÉ×ªÒÆ»ý·Ö¡£ To get the system structure of amorphous with Monte Carlo (Monte Carlo) and the simulation calculation master equation of electronic and hole transfer mobility. The calculation results show that the structure of the simulations are UFF, no account of the polarization of the loci can, two kinds of calculation methods are hole mobility than electronic transfer mobility; Consider the polarization of the sites, electron mobility than hole of big, and with the increase of the electric field mobility and increase, accord with Poole-Frenkel behavior. Dreiding force field of the structure of the simulations are, without considering sites can polarization, two kinds of calculation methods are hole mobility and the electronic transfer rate quite; Consider sites can polarization, hole mobility than electronic transfer, the reason is greater than the electronic transfer of hole transfer (coupling strong), may be electronic trap too deep, explain accumulation way is the ability of the transmission carriers determine physical key factors. Then we have considered the dynamic charge transfer over time (1 ps, 10 ps and 100 ps) change, the short time 1 ps and long time 100 ps change trend is the same, so can use the short time to charge transfer to predict long charge transfer. Âé·³ÐÞ¸ÄһϷÒëµÄÓ¢ÎÄÓï¾ä£¬·Ç³£¸Ðл£¡ |
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dream1021: ½ð±Ò+50, ·ÒëEPI+1 2012-04-18 11:21:16
dream1021: ½ð±Ò+50, ·ÒëEPI+1 2012-04-18 11:21:16
| An analog computation of charges and holes mobility is carried out based on the structure of amorphous system by Monte Carlo and master equation. The conclusion shows that mobility of holes is higher than charges by these two methods without the consideration of polarized locus energy in the structure of UFF force field analog. However, mobility of charges following the increase of electric field will be higher than holes if we take polarized locus energy into consideration. This fits the behavior of Poole-Frenkel. In the structure of Dreiding force field analog, the mobility is equal by two methods without polarized locus energy. If considerate, mobility of holes is higher than charges which may be the reason of a higher transfer integration of holes than charges (stronger coupling) with a deeper electron trap. This means that accumulation may be the key point of ensuring the transmittability of substance carriers. Soon after that we conclude that there¡¯s nothing different among variation tendency of dynamic transfer integration of charges from 1ps to 100ps. So we can calculate long-term transfer integration of charges by the short-term. |
2Â¥2012-04-18 10:06:04













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