{"id":223698,"date":"2021-06-23T12:00:48","date_gmt":"2021-06-23T04:00:48","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=223698"},"modified":"2021-06-23T10:13:12","modified_gmt":"2021-06-23T02:13:12","slug":"%ef%bc%88%e5%b7%b2%e6%a0%a1%e7%a8%bf%e4%bb%b6%ef%bc%89%e6%9c%89%e6%9c%ba%e5%85%89%e4%bc%8f%e7%94%b5%e6%b1%a0%ef%bc%8c%e5%8f%88%e5%8f%91science%e5%ad%90%e5%88%8a%ef%bc%81%e6%8f%ad%e7%a4%ba%e5%85%b6","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=223698","title":{"rendered":"\u6709\u673a\u5149\u4f0f\u7535\u6c60\uff0c\u53c8\u53d1Science\u5b50\u520a\uff01\u63ed\u793a\u5176\u5185\u5728\u673a\u7406"},"content":{"rendered":"<p><strong>\u3010\u80cc\u666f\u4ecb\u7ecd\u3011<\/strong><\/p>\n<p>\u6709\u673a\u592a\u9633\u80fd\u7535\u6c60\uff08OSCs\uff09\u5177\u6709\u6210\u672c\u4f4e\u3001\u91cd\u91cf\u8f7b\u548c\u67d4\u6027\u5668\u4ef6\u4e2d\u5e94\u7528\u6f5c\u529b\u5927\u7684\u4f18\u70b9\uff0c\u5f15\u8d77\u4e86\u5e7f\u6cdb\u7684\u7814\u7a76\u5174\u8da3\u3002\u867d\u7136OSCs\u5728\u5355\u7ed3\u5668\u4ef6\u4e2d\u7684\u529f\u7387\u8f6c\u6362\u6548\u7387\uff08PCE\uff09\u5df2\u8fbe\u523016%\u4ee5\u4e0a\uff0c\u4f46\u662f\u8fd9\u4e2a\u6570\u503c\u6bd4\u7845\u57fa\u5355\u7ed3\u592a\u9633\u80fd\u7535\u6c60\u7684\u6570\u503c\u8981\u4f4e\u3002\u800c\u6fc0\u5b50\u7ed3\u5408\u80fd\u662f\u51b3\u5b9aOSCs\u4e0e\u4f20\u7edf\u65e0\u673a\u5149\u4f0f\u7535\u6c60\u6027\u80fd\u5dee\u5f02\u7684\u4e00\u4e2a\u5173\u952e\u56e0\u7d20\u3002\u5728\u6709\u673a\u6750\u6599\u4e2d\uff0c\u7a7a\u95f4\u5c40\u57df\u5316\u548c\u5f3a\u5e93\u4ed1\u675f\u7f1a\u7684\u7535\u5b50-\u7a7a\u7a74\u5bf9\uff08Frenkel\u6fc0\u5b50\uff09\u5728\u5149\u5438\u6536\u540e\u7acb\u5373\u4ea7\u751f\u3002\u5728\u9ad8\u6027\u80fdOSCs\u4e2d\uff0c\u4f9b\u4f53-\u53d7\u4f53\uff08D-A\uff09\u5f02\u8d28\u7ed3\u63d0\u4f9b\u4e86\u9a71\u52a8\u6fc0\u5b50\u79bb\u89e3\u7684\u5185\u90e8\u7535\u5316\u5b66\u529b\u3002\u901a\u5e38\u8ba4\u4e3a\u5c06\u5438\u6536\u7684\u592a\u9633\u80fd\u8f6c\u5316\u4e3a\u7535\u80fd\u7684\u8fc7\u7a0b\u5982\u4e0b\uff1a\u5149\u81f4Frenkel\u6fc0\u5b50\u6269\u6563\u5230D-A\u754c\u9762\uff0c\u5728\u4f9b\u4f53\u4e0a\u89e3\u79bb\u6210\u7a7a\u7a74\uff0c\u5728\u53d7\u4f53\u4e0a\u89e3\u79bb\u6210\u7535\u5b50\uff0c\u4ea7\u751f\u7684\u81ea\u7531\u8f7d\u6d41\u5b50\u901a\u8fc7\u5bfc\u7535\u901a\u9053\u8fc1\u79fb\u800c\u4ea7\u751f\u5149\u7535\u6d41\u3002\u6240\u6709\u8fd9\u4e9b\u6b65\u9aa4\u7684\u6548\u7387\uff0cFrenkel\u6fc0\u5b50\u7684\u5149\u6fc0\u53d1\uff0c\u6fc0\u5b50\u6269\u6563\u5230D-A\u754c\u9762\uff0c\u6fc0\u5b50\u89e3\u79bb\u5230\u754c\u9762\u4e0a\u7684\u81ea\u7531\u7535\u5b50\u548c\u7a7a\u7a74\uff0c\u4ee5\u53ca\u81ea\u7531\u7535\u8377\u8f7d\u6d41\u5b50\u8fc1\u79fb\u5230\u6b63\u6781\u548c\u8d1f\u6781\uff0c\u51b3\u5b9a\u4e86\u7535\u6c60\u7684\u6574\u4f53\u6027\u80fd\u3002\u7136\u800c\uff0c\u76f4\u63a5\u89c2\u5bdf\u5404\u4e2a\u6b65\u9aa4\u4ecd\u7136\u5177\u6709\u6311\u6218\u6027\u3002<\/p>\n<p><strong>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n<p>\u8fd1\u65e5\uff0c<strong>\u9999\u6e2f\u5927\u5b66\u9648\u51a0\u534e\u6559\u6388\uff08\u901a\u8baf\u4f5c\u8005\uff09\u7b49\u4eba<\/strong>\u62a5\u9053\u4e86\u4e00\u79cd\u5728\u5f00\u653e\u7684\u91cf\u5b50\u7cfb\u7edf\u4e2d\u4f7f\u7528\u521b\u65b0\u7684\u91cf\u5b50\u529b\u5b66\u8ba1\u7b97\u65b9\u6cd5\uff0c\u901a\u8fc7\u7ed3\u5408\u65f6\u95f4\u4f9d\u8d56\u5bc6\u5ea6\u6cdb\u51fd\u7d27\u675f\u7f1a\u5f00\u653e\u7cfb\u7edf\uff08TDDFTB-OS\uff09\u548cEhrenfest\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\uff0c\u5b9e\u65f6\u7684\u89c2\u5bdf\u4e86\u6709\u673a\u5149\u4f0f\u7535\u6c60\uff08OPC\uff09\u4e2d\u7535\u5b50-\u7a7a\u7a74\u5bf9\u7684\u4ea7\u751f\u3001\u8fc1\u79fb\u548c\u89e3\u79bb\u3001\u7535\u5b50\u548c\u7a7a\u7a74\u7684\u4f20\u8f93\u4ee5\u53ca\u7535\u6d41\u7684\u4ea7\u751f\u3002\u5229\u7528Ehrenfest\u52a8\u529b\u5b66\u7814\u7a76\u4e86\u567b\u5429\uff1a\u5bcc\u52d2\u70ef\u5806\u6808\uff08thiophene: fullerene stacks\uff09\u5206\u5b50\u7684\u5149\u6fc0\u53d1\uff0c\u5e76\u7ed3\u5408\u65f6\u95f4\u4f9d\u8d56\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7d27\u675f\u7f1a\u65b9\u6cd5\u3002\u5b9e\u9a8c\u7ed3\u679c\u8868\u660e\uff0c\u7535\u5b50-\u7a7a\u7a74\u5bf9\u5728\u4f9b\u4f53\u4e2d\u4ea7\u751f\uff0c\u968f\u540e\u5411\u4f9b\u4f53-\u53d7\u4f53\u754c\u9762\u7684\u8fc1\u79fb\u3002\u5728\u754c\u9762\u5904\uff0c\u7535\u5b50\u4ece\u567b\u5429\u7684\u6700\u4f4e\u672a\u5360\u636e\u5206\u5b50\u8f68\u9053\uff08LUMOs\uff09\u8f6c\u79fb\u5230\u5bcc\u52d2\u70ef\u7684\u7b2c\u4e8cLUMOs\u3002\u800c\u7535\u5b50\u548c\u7a7a\u7a74\u7684\u8fdb\u4e00\u6b65\u8fc1\u79fb\u5bfc\u81f4\u7535\u6d41\u7684\u4ea7\u751f\u3002\u603b\u4e4b\uff0c\u8fd9\u4e9b\u53d1\u73b0\u63d0\u4f9b\u4e86\u7535\u5b50\u81ea\u7531\u5ea6\u548c\u632f\u52a8\u81ea\u7531\u5ea6\u4e4b\u95f4\u76f8\u5e72\u8026\u5408\u7684\u5b9e\u9a8c\u8bc1\u636e\uff0c\u5e76\u6709\u671b\u4fc3\u8fdb\u8fdb\u4e00\u6b65\u7814\u7a76\u7535\u5b50-\u7a7a\u7a74\u5bf9\uff08\u6fc0\u5b50\uff09\u7ed3\u5408\u548c\u632f\u52a8\u8026\u5408\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u5b9e\u73b0\u7535\u8377\u5206\u79bb\u548c\u4f20\u8f93\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a<strong>\u201cRevealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell\u201d<\/strong>\u53d1\u5e03\u5728\u56fd\u9645\u8457\u540d\u671f\u520a<strong>Science Advances<\/strong>\u4e0a\u3002<\/p>\n<p><strong>\u3010\u56fe\u6587\u89e3\u8bfb\u3011<\/strong><\/p>\n<p><strong>\u56fe\u4e00\u3001\u7cfb\u7edf\u7684\u539f\u5b50\u6a21\u578b\u548c\u5206\u6790\u65b9\u6cd5<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-223701\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/1-15.jpg\" alt=\"\" width=\"800\" height=\"472\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/1-15.jpg 800w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/1-15-300x177.jpg 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/1-15-768x453.jpg 768w\" sizes=\"(max-width: 800px) 100vw, 800px\" 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srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/2-13.jpg 800w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/2-13-280x300.jpg 280w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/2-13-768x823.jpg 768w\" sizes=\"(max-width: 800px) 100vw, 800px\" \/>\uff08A\uff09\u5728\u9009\u5b9a\u65f6\u95f4\u62cd\u6444\u7684\u611f\u5e94\u7535\u8377\u5206\u5e03\u0394\u03c1(r, t)\uff1b<\/p>\n<p>\uff08B\uff09\u5de6\uff08\u9752\u8272\uff09\u548c\u53f3\uff08\u7ea2\u8272\uff09\u968f\u65f6\u95f4\u53d8\u5316\u7684\u7535\u6d41\uff1b<\/p>\n<p>\uff08C\uff09\u7528\u4e8e\u6cbfy\u65b9\u5411\u6fc0\u53d1T6-2\u4f4e\u805a\u7269\u7684\u8109\u51b2\u5916\u90e8\u7535\u573a\u3002<\/p>\n<p><strong>\u56fe\u4e09\u3001\u4f9b\u4f53\u548c\u53d7\u4f53\u7684FMO\u79cd\u7fa4<\/strong><br \/>\n <img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-223704\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/3-13.jpg\" alt=\"\" width=\"800\" height=\"1049\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/3-13.jpg 800w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/3-13-229x300.jpg 229w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/3-13-768x1007.jpg 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/3-13-781x1024.jpg 781w\" sizes=\"(max-width: 800px) 100vw, 800px\" 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http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/4-11-300x261.jpg 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/4-11-768x667.jpg 768w\" sizes=\"(max-width: 800px) 100vw, 800px\" \/>\uff08A-D\uff09\u57280.02 fs\u30010.40 fs\u30010.80 fs\u548c1.60 fs\u7684\u4e0d\u540c\u65f6\u95f4\u95f4\u9694\u5185\uff0cT6-3\u7684\u6b63\/\u8d1f\u8bf1\u5bfcMulliken\u7535\u8377\u0394q<sup>pos\/neg<\/sup>\uff1b<\/p>\n<p>\uff08E-G\uff09\u6bd4\u8f83\u0394q<sup>pos\/neg<\/sup>\uff08\u65f6\u95f4\u95f4\u96940.4 fs\uff09\u3001\u0394n<sup>occ\/vir<\/sup>\u548c\u539f\u5b50\u7535\u8377\u7684\u8d21\u732e\uff08\u0394q<sup>occ<\/sup>\uff09\u548c\u865a\u62df\uff08\u0394q<sup>vir<\/sup>\uff09\u4f9b\u4f53\u533a\u3001\u4f9b\u4f53\u5355\u5143T6-3\u548cT6-3\u4e2d\u567b\u5429\u73af\u7684FMO\u5360\u4f4d\u3002<\/p>\n<p><strong>\u56fe\u4e94\u3001\u5149\u8bf1\u5bfc\u7535\u8377\u8f7d\u6d41\u5b50\u52a8\u529b\u5b66\u7684\u8bf1\u5bfcMulliken\u7535\u8377\u5206\u5e03<\/strong><br \/>\n <img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-223706\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/5-9.jpg\" alt=\"\" width=\"800\" height=\"558\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/5-9.jpg 800w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/5-9-300x209.jpg 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2021\/06\/5-9-768x536.jpg 768w\" sizes=\"(max-width: 800px) 100vw, 800px\" \/>\uff08A\uff09T6-3\u7684\u6b63\u8d1f\u611f\u5e94Mulliken\u7535\u8377\u0394q<sup>pos\/neg<\/sup>\uff1b<\/p>\n<p>\uff08B\uff09\u5728\u9009\u5b9a\u7684\u65f6\u95f4\u70b9\u62cd\u6444\u7684\u771f\u5b9e\u7a7a\u95f4\u4e2d\u8bf1\u5bfc\u7684Mulliken\u7535\u8377\u5206\u5e03\u3002<\/p>\n<p><strong>\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n<p>\u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u62a5\u9053\u4e86\u4ed6\u4eec\u5728\u5ba4\u6e29\u4e0b\u7684\u6a21\u62df\u7ed3\u679c\u3002\u4e3a\u4e86\u7814\u7a76\u6e29\u5ea6\u6548\u5e94\uff0c\u4f5c\u8005\u4f7f\u7528\u4e86\u4e00\u4e2a\u7b80\u5316\u6a21\u578b\uff0c\u56e0\u4e3a\u5b8c\u6574\u7684TDDFTB-OS\u8ba1\u7b97\u76f8\u5f53\u8017\u65f6\uff0c\u5e76\u4e14\u53d1\u73b0\u6e29\u5ea6\u5bf9\u5149\u7535\u6d41\u673a\u5236\u6ca1\u6709\u5f88\u5927\u7684\u5f71\u54cd\u3002\u56e0\u4e3a\u8de8D-A\u754c\u9762\u7684MOs\u4e4b\u95f4\u7684\u80fd\u91cf\u5dee\u7ea6\u4e3a0.1-1 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href=\"https:\/\/advances.sciencemag.org\/content\/7\/25\/eabf7672?rss=1\" target=\"_blank\" rel=\"noopener\">Revealing generation, migration, and dissociation of electron-hole pairs and current emergence in an organic photovoltaic cell<\/a><\/strong>. <em>Science Advances<\/em>, <strong>2021<\/strong>, DOI: 10.1126\/sciadv.abf7672.<\/p>\n<p>\u672c\u6587\u7531CQR\u7f16\u8bd1\u3002<\/p>\n<p>\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1\uff1atougao@cailiaoren.com.<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u3010\u80cc\u666f\u4ecb\u7ecd\u3011 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