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¼ÆËã½á¹û±íÃ÷£ºUFFÁ¦³¡Ä£ÄâµÃµ½µÄ½á¹¹£¬Ã»Óп¼ÂǼ«»¯µÄλµãÄÜ£¬²»Í¬µÄ¼ÆËã·½·¨µÃµ½µÄµç×ӺͿÕÑ¨Ç¨ÒÆÂʶ¼ÔÚͬһÊýÁ¿¼¶£¬Á½ÖÖ·½·¨¼ÆËãµÄ¶¼ÊÇ¿ÕѨ±Èµç×ÓÇ¨ÒÆÂÊÂԴ󣻿¼ÂÇλµãÄܼ«»¯ºó£¬µç×ÓÇ¨ÒÆÂʱȿÕÑ¨Ç¨ÒÆÂÊ´ó¡£ËæºóÎÒÃÇÓÖ¿¼ÂÇÁ˶¯Ì¬µÄµçºÉ×ªÒÆ»ý·ÖËæÊ±¼ä(1ps£¬10psºÍ100ps)±ä»¯£¬1ps£¬10ps£¬100ps¶¼ÊÇ¿ÕÑ¨×ªÒÆ»ý·ÖÕÇÂä´óÓÚµç×Ó×ªÒÆ»ý·Ö¡£1ps£¬10psºÍ100psµÄµç×ӺͿÕÑ¨×ªÒÆ»ý·Ö£¬¶Ìʱ¼äºÍ³¤Ê±¼ä±ä»¯Ç÷ÊÆÊÇÒ»Öµģ¬¿ÉÒÔÓöÌʱ¼äµÄµçºÉ×ªÒÆ»ý·ÖÀ´Ô¤²â³¤Ê±¼äµÄµçºÉ×ªÒÆ»ý·Ö¡£ The conclusion shows that: UFF simulation of structure, without consideration of polarization of the sites, different computational method of electron and hole mobility in the same order of magnitude, two methods of calculation are holes slightly larger than electron mobility; consider the site to polarization, electron mobility than the hole mobility. We then consider the dynamics of charge transfer integrals over time (1ps,10ps and 100ps ),1ps,10ps,100ps are hole transfer integral fluctuation is greater than the electron transfer integrals. 1ps,10ps and 100ps electron and hole transfer integral, short time and long time change tendency is consistent, So we can calculate long-term transfer integration of charges by the short-term. |
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2Â¥2012-04-26 20:53:43
lxg133298
ÈÙÓþ°æÖ÷ (ÎÄѧ̩¶·)
Stay Hungry. Stay Foolish.
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¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
sltmac: ½ð±Ò+1 2012-04-26 21:46:47
dream1021: ½ð±Ò+50, ·ÒëEPI+1 2012-04-28 19:21:58
sltmac: ½ð±Ò+1 2012-04-26 21:46:47
dream1021: ½ð±Ò+50, ·ÒëEPI+1 2012-04-28 19:21:58
|
the result indicates that , while no concerning the polarization of the sites of the UFF simulation of structure, different computational method of electron and hole mobility in the same order of magnitude and two methods of calculation are holes slightly larger than electron mobility. however,while followed by concerning the dynamics of charge transfer integrals over time (1ps,10ps and 100ps ),1ps,10ps,100ps are hole transfer integral fluctuation is greater than the electron transfer integrals. 1ps,10ps and 100ps electron and hole transfer integral, short time and long time change tendency is consistent and therein we can calculate long-term transfer integration of charges by the short-term. |

3Â¥2012-04-26 21:17:02













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