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¼ÆËã½á¹û±íÃ÷£º UFFÁ¦³¡Ä£ÄâµÃµ½µÄ½á¹¹£¬Ã»Óп¼ÂǼ«»¯µÄλµãÄÜ£¬Ö÷·½³ÌµÃµ½µÄµç×ÓÇ¨ÒÆÂʺͿÕÑ¨Ç¨ÒÆÂʱÈÃÉÌØ¿¨Âå´óÒ»¸öÊýÁ¿¼¶£¬Á½ÖÖ·½·¨¶¼ÊÇ¿ÕÑ¨Ç¨ÒÆÂʱȵç×ÓÇ¨ÒÆÂÊÂԴ󣻿¼ÂÇλµãÄܼ«»¯ºó£¬Ö÷·½³Ì¼ÆËãµÄµç×ÓÇ¨ÒÆÂʺͿÕÑ¨Ç¨ÒÆÂʱÈÃÉÌØ¿¨Âå´óÁ½¸öÊýÁ¿¼¶£¬Á½ÖÖ·½·¨¶¼Êǵç×ÓÇ¨ÒÆÂʱȿÕÑ¨Ç¨ÒÆÂÊ´ó¡£DreidingÁ¦³¡Ä£ÄâµÃµ½µÄ½á¹¹£¬Ã»Óп¼ÂÇλµãÄܼ«»¯Ê±£¬Ö÷·½³ÌµÃµ½µÄµç×ÓÇ¨ÒÆÂʺͿÕÑ¨Ç¨ÒÆÂʱÈÃÉÌØ¿¨Âå´óÒ»¸öÊýÁ¿¼¶£¬¿¼ÂÇλµãÄܼ«»¯ºó£¬Á½ÖÖ·½·¨¶¼ÊÇ¿ÕÑ¨Ç¨ÒÆÂʱȵç×ÓÇ¨ÒÆÂÊÂÔ´ó£¬ÔÒòΪ¿ÕÑ¨×ªÒÆ»ý·Ö´óÓÚµç×Ó×ªÒÆ»ý·Ö£¬ËµÃ÷·Ö×ÓµÄ΢¹Û¶Ñ»ý·½Ê½ÊǾö¶¨ÎïÖÊÔØÁ÷×Ó´«ÊäÄÜÁ¦µÄ¹Ø¼üÒòËØ¡£ The results show that the structure of the simulations are UFF, no account of the polarization of the site energies, master equation of the electronic mobility and hole mobility than the monte carlo a big orders of magnitude, the two methods are hole mobility than electronic mobility slightly big; Consider sites can polarization, master equation of the electronic mobility and the calculation of hole mobility than the monte carlo big two orders of magnitude, the two methods are electronic mobility than hole mobility. Dreiding force of the structure of the simulations are, without considering site energies can polarization, the equation of the electronicmobility and hole mobility than the monte carlo a big orders of magnitude, consider site energies can polarization, two methods are hole mobility than electronic mobility slightly big, the reason for hole transfer integrate more than the electronic transfer integrate, explain the micro molecules is decided to material accumulation way transmission of the key factors in the ability to charge carriers. Âé·³¸ßÊÖ°Ñ·ÒëµÄÓ¢ÎÄÓï¾äÓï·¨ÐÞ¸Äһϣ¬·Ç³£¸Ðл£¡£¡£¡ [ Last edited by dream1021 on 2012-5-3 at 09:39 ] |
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ÖÁ×ðľ³æ (ÖøÃûдÊÖ)
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dream1021: ½ð±Ò+30, ·ÒëEPI+1 2012-05-07 08:40:51
Mally89: ½ð±Ò+1 2012-05-17 13:50:10
dream1021: ½ð±Ò+30 2012-05-20 08:40:59
dream1021: ½ð±Ò+30, ·ÒëEPI+1 2012-05-07 08:40:51
Mally89: ½ð±Ò+1 2012-05-17 13:50:10
dream1021: ½ð±Ò+30 2012-05-20 08:40:59
| Calculation results show that the mobility of electrons and holes obtained from master equation are both an order larger than that from monte carlo method due to the optimised structures under UFF with no account of the site energies of polarization. However, the hole mobility is somewhat larger than that of electrons for both methods. If considering the sites energies of polarization, the mobility of electrons and holes obtained are two orders larger than that from monte carlo method and mobility and the mobility of electrons is larger than that of holes. Under Dreiding force field |
2Â¥2012-05-04 13:10:25













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