{"id":209380,"date":"2020-09-15T06:08:23","date_gmt":"2020-09-14T22:08:23","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=209380"},"modified":"2020-09-14T21:09:17","modified_gmt":"2020-09-14T13:09:17","slug":"dft%e8%ae%a1%e7%ae%97%e5%9c%a8%e7%94%b5%e6%b1%a0%e4%b8%ad%e7%9a%84%e5%ba%94%e7%94%a8","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=209380","title":{"rendered":"\u4e94\u7bc7\u6587\u7ae0 \u5e26\u4f60\u89e3\u8bfbDFT\u8ba1\u7b97\u5728\u7535\u6c60\u4e2d\u7684\u5e94\u7528"},"content":{"rendered":"

1.\u00a0<\/strong>DFT<\/strong>\u8ba1\u7b97\u7684\u7b80\u4ecb<\/strong><\/h4>\n

\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u662f\u7814\u7a76\u591a\u7535\u5b50\u7cfb\u7edf\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u662f\u4e00\u79cd\u91cf\u5b50\u529b\u5b66\u65b9\u6cd5\uff0c\u4e00\u822c\u7f29\u5199\u4e3aDFT(Density functional theory)\u3002\u56e0\u6b64\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5728\u7269\u7406\u548c\u5316\u5b66\u4e2d\u6709\u7740\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u7279\u522b\u662f\u5728\u5206\u5b50\u548c\u51dd\u805a\u6001\u6027\u8d28\u7684\u7814\u7a76\u4e2d\u3002\u7ecf\u5178\u7684\u7535\u5b50\u7ed3\u6784\u7406\u8bba\u65b9\u6cd5\uff0c\u5982hartree-fock\u548chartree-fock\u65b9\u6cd5\uff0c\u90fd\u662f\u57fa\u4e8e\u590d\u6742\u7684\u591a\u7535\u5b50\u6ce2\u51fd\u6570\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u4e3b\u8981\u76ee\u6807\u662f\u7528\u7535\u5b50\u5bc6\u5ea6\u4f5c\u4e3a\u57fa\u672c\u91cf\u6765\u4ee3\u66ff\u6ce2\u51fd\u6570\u3002<\/p>\n

DFT\u7684\u6750\u6599\u79d1\u5b66\u8ba1\u7b97\u5e38\u5e38\u4e0e\u76f8\u5173\u7684\u5b9e\u9a8c\u7ed3\u5408\u5728\u4e00\u8d77\uff0c\u4f5c\u4e3a\u5b9e\u9a8c\u5b66\u79d1\u7684\u4e00\u79cd\u8865\u5145\u548c\u62d3\u5c55\uff0c\u901a\u8fc7\u7814\u7a76\u6750\u6599\u7ed3\u6784\uff08\u4f8b\u5982\u952e\u957f\u3001\u632f\u52a8\u7b49\u7b49\uff09\uff0c\u53ef\u4ee5\u5bf9\u7269\u8d28\u80cc\u540e\u7684\u673a\u7406\u8fdb\u4e00\u6b65\u63a2\u7a76\u3002\u672c\u6587\u5c31\u4ee5\u4e00\u4e9b\u7535\u6c60\u4e3a\u4f8b\uff0c\u8bf4\u660eDFT\u8ba1\u7b97\u5728\u7535\u6c60\u9886\u57df\u7684\u5e94\u7528\u3002<\/p>\n

2.\u00a0<\/strong>DFT<\/strong>\u8ba1\u7b97\u5728\u9502\u7535\u6c60\u9886\u57df\u7684\u5e94\u7528<\/strong><\/h4>\n

\u8fd1\u51e0\u5e74\u9502\u7535\u6c60\u9886\u57df\u7814\u7a76\u706b\u70ed\uff0c\u968f\u7740\u7814\u7a76\u7684\u8d8a\u6765\u8d8a\u6df1\u5165\uff0c\u76f8\u5173\u7684\u8ba1\u7b97\u8868\u5f81\u4e5f\u5f00\u59cb\u4f5c\u4e3a\u4e00\u4e2a\u5fc5\u4e0d\u53ef\u5c11\u7684\u6570\u636e\uff0cDFT\u8ba1\u7b97\u5728\u9502\u7535\u76f8\u5173\u9886\u57df\u91cc\u9762\u53d1\u6325\u7740\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u4f5c\u7528\u3002\u603b\u7684\u6765\u8bf4\uff0c\u5229\u7528DFT\u8ba1\u7b97\u53ef\u4ee5\u8ba1\u7b973\u65b9\u9762\u7684\u5185\u5bb9\uff1a1\u3001\u6709\u6548\u5730\u9884\u6d4b\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u5982\u6700\u9ad8\u5360\u636e\u5206\u5b50\u8f68\u9053, \u672a\u5360\u6709\u7535\u5b50\u7684\u80fd\u7ea7\u6700\u4f4e\u7684\u8f68\u9053,\u8d39\u7c73\u80fd\u7ea7\uff0c\u5e26\u9699\u7b49\u7b49\uff1b2\u3001\u9884\u6d4b\u7535\u5b50\u7684\u4f20\u8f93\u6027\u8d28\uff0c\u7ed3\u5408DFT\u53ef\u4ee5\u6709\u6548\u7684\u9884\u6d4b\u9502\u79bb\u5b50\u5728\u6750\u6599\u4e2d\u7684\u4f20\u8f93\u53ca\u6269\u6563\uff0c\u4ece\u800c\u9884\u6d4b\u5176\u9502\u79bb\u5b50\u7535\u5bfc\u7387\uff1b3\u3001\u57fa\u4e8e\u73b0\u6709\u7684\u6750\u6599\u6570\u636e\u5e93\uff0c\u53ef\u4ee5\u9884\u6d4b\u9502\u7535\u6c60\u7684\u7a33\u5b9a\u6027\u3002\u4e0b\u9762\u5c31\u4ee5\u4e24\u4e2a\u5177\u4f53\u7684\u6587\u7ae0\u4e3a\u4f8b\u8fdb\u884c\u4ecb\u7ecd\u3002<\/p>\n

\u52a0\u5dde\u5927\u5b66\u4f2f\u514b\u5229\u5206\u6821\u548c\u52b3\u4f26\u65af\u4f2f\u514b\u5229\u56fd\u5bb6\u5b9e\u9a8c\u5ba4\u7684\u4e16\u754c\u9876\u7ea7\u6750\u6599\u8ba1\u7b97\u4e13\u5bb6Ceder\u6559\u6388\u4e3b\u8981\u7814\u7a76\u53cd\u5411\u4e3a\u9ad8\u901a\u91cf\u8ba1\u7b97\u3001\u6570\u636e\u6316\u6398\u3001\u6750\u6599\u57fa\u56e0\u7ec4\u8ba1\u5212\u3001\u9502\u79bb\u5b50\u7535\u6c60\u3001\u94a0\u79bb\u5b50\u7535\u6c60\u3001\u591a\u4ef7\u7535\u6c60\u3001\u56fa\u6001\u9502\u79bb\u5b50\u5bfc\u4f53\u548c\u5168\u56fa\u6001\u7535\u6c60\u7b49\u3002\u5176\u4e2d\u4f5c\u8005\u7528\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u6c27\u5316\u9634\u6781\u6750\u6599\u7684\u70ed\u7a33\u5b9a\u6027\uff0c\u76f8\u5173\u5de5\u4f5c\u53d1\u8868\u5728Chem. Mater\u4e0a[1]<\/sup>\u3002<\/p>\n

\u4f5c\u8005\u5229\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7684\u5e7f\u4e49\u68af\u5ea6\u63a5\u8fd1\u8ba1\u7b97\u4f53\u7cfb\u7684\u603b\u80fd\u91cf\u3002\u901a\u8fc7\u8ba1\u7b97\u53d1\u73b0\u8ba1\u7b97\u6240\u5f97\u7684\u53cd\u5e94\u70ed\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u543b\u5408\u8f83\u597d\uff0c\u8868\u660e\u901a\u8fc7DFT\u8ba1\u7b97\u53ef\u4ee5\u81f3\u5c11\u53ef\u4ee5\u9884\u6d4b\u70ed\u529b\u5b66\u7a33\u5b9a\u7684\u76f8\u3002\u540c\u65f6\u4f5c\u8005\u8ba1\u7b97\u4e86LixCoO2<\/sub>\u3001LixNiO2<\/sub>\u3001LixMnO4<\/sub>\u6750\u6599\u5728\u4e0d\u540cLi\u542b\u91cf\u4e0b\u7684\u70ed\u529b\u5b66\u76f8\u56fe\uff0c\u8bf4\u660e\u4e09\u79cd\u4e0d\u540c\u6750\u6599\u7684\u5206\u89e3\u673a\u7406\u3002\u4f5c\u8005\u5728\u8fd9\u9879\u5de5\u4f5c\u4e2d\u63d0\u51fa\u7684\u91c7\u7528\u8ba1\u7b97\u65b9\u6cd5\u9884\u6d4b\u5e26\u7535\u9634\u6781\u6750\u6599\u7684\u70ed\u7a33\u5b9a\u6027\u662f\u975e\u5e38\u6709\u7528\u7684\uff0c\u4ee5\u4fbf\u66f4\u597d\u5730\u7406\u89e3\u7684\u5206\u89e3\u673a\u5236\uff0c\u5bf9\u6b63\u6781\u6750\u6599\u7684\u5f00\u53d1\u6709\u4e00\u5b9a\u7684\u5e2e\u52a9\u3002<\/p>\n

\"\"<\/p>\n

\u56fe1\uff1a\u901a\u8fc7\u8ba1\u7b97\u548c\u5b9e\u9a8c\u5f97\u5230\u7684\u5c42\u72b6LixNiO2<\/sub>\u4e0e\u5c16\u6676\u77f3\u53cd\u5e94\u7113<\/p>\n

\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240\u56fa\u4f53\u79bb\u5b50\u5b9e\u9a8c\u5ba4\u6b27\u9633\u695a\u82f1\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\uff0c\u91c7\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7684\u8ba1\u7b97\u8bc1\u660e\u94ec\u79bb\u5b50\u7684\u5f15\u5165\u53ef\u4ee5\u963b\u65ad\u9502\u79bb\u5b50\u6cbf\u4e00\u7ef4\u6269\u6563\u9014\u5f84\u7684\u6269\u6563\u8fd0\u52a8\u3002\u53e6\u5916\uff0c\u4f5c\u8005\u8fd8\u901a\u8fc7Monte Carlo\u6a21\u62df\u8ba1\u7b97\u4e86\u5728LiFePO4\u6676\u4f53\u4e2d\u63ba\u6742\u7684Cr\u79bb\u5b50\u5bf9\u7535\u5316\u5b66\u6027\u80fd\u7684\u5f71\u54cd\u7684\u7a0b\u5ea6[2]<\/sup>\u3002<\/p>\n

\u5728\u5355\u5143\u6676\u683c\u4e2d\uff0c\u5b58\u5728\u4e24\u4e2aLi\u7a7a\u4f4d\u70b9\uff0c\u4f18\u5316\u540e\u7684\u6784\u578b\u662f\u4e24\u4e2a\u7a7a\u4f4d\u6cbfc\u8f74\u65b9\u5411\uff0c\u4f4d\u4e8eCr\u79bb\u5b50\u9644\u8fd1\u3002\u901a\u8fc7\u5c06Cr\u79bb\u5b50\u653e\u7f6e\u5728\u4e00\u4e2aLi\u4f4d\u70b9\uff0c\u6539\u53d8\u4e24\u4e2a\u7a7a\u4f4d\u7684\u4f4d\u7f6e\uff0c\u6784\u5efa\u65b0\u7684\u6784\u8c61\uff0c\u5f97\u5230\u4f18\u5316\u7684\u6784\u8c61\u3002\u5bf9\u4e8e\u6bcf\u79cd\u6784\u8c61\uff0c\u5728\u5b8c\u6210\u5f1b\u8c6b\u4e4b\u540e\u518d\u8ba1\u7b97\u603b\u80fd\u91cf\u3002\u603b\u80fd\u91cf\u6700\u4f4e\u7684\u6784\u578b\u88ab\u8ba4\u4e3a\u662f\u6700\u4f18\u6784\u8c61\u3002\u5176\u4e2d\u4f18\u5316\u540e\u7684\u6676\u4f53\u5e38\u6570\u7684\u53c2\u6570\u4e0e\u5b9e\u9a8c\u503c\u543b\u5408\u5f97\u5f88\u597d\u3002<\/p>\n

\"\"<\/p>\n

\u56fe2:\u4f18\u5316\u6784\u8c61Li29\/32<\/sub>Cr1\/32<\/sub>FePO4<\/sub>;\u4e24\u4e2a\u7a7a\u4f4d\u548c\u4e00\u4e2aCr\u79bb\u5b50\u6cbf\u7740C\u8f74\u7684\u65b9\u5411<\/p>\n

3.\u00a0<\/strong>DFT<\/strong>\u8ba1\u7b97\u5728\u9499\u949b\u77ff\u4e2d\u7684\u5e94\u7528<\/strong><\/h4>\n

\u897f\u5317\u5de5\u4e1a\u5927\u5b66\u9ec4\u7ef4\u9662\u58eb\u56e2\u961f\u5728\u300a\u81ea\u7136.\u5149\u5b50\u300b\u53d1\u6587\uff0c\u4e8c\u7ef4Ruddlesen – popper\u76f8(2DRP)\u9499\u949b\u77ff\u5177\u6709\u66f4\u597d\u7684\u5149\u7a33\u5b9a\u6027\u548c\u73af\u5883\u7a33\u5b9a\u6027\u3002\u7136\u800c\uff0c\u6839\u672c\u7684\u95ee\u9898\u4ecd\u7136\u662f\u70f7\u57fa\u94fe\u548c\u9499\u949b\u77ff\u6846\u67b6\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u4f5c\u8005\u8bbe\u8ba1\u4e86\u4e00\u79cd\u65b0\u7684\u5927\u4f53\u79ef\u70f7\u57fa\u94f5MTEACl\uff0c\u9664\u4e86\u8f83\u5f31\u7684\u8303\u5fb7\u74e6\u5c14\u65af\u76f8\u4e92\u4f5c\u7528\u5916\uff0c\u8fd8\u5b58\u5728\u786b-\u786b\u76f8\u4e92\u4f5c\u7528\uff0c\u4e24\u4e2aMTEA\u5206\u5b50\u4e2d\u786b\u539f\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u4f7f (MTEA)2<\/sub>(MA)4<\/sub>Pb5<\/sub>I16<\/sub> (n = 5)\u9499\u949b\u77ff\u6846\u67b6\u5177\u6709\u589e\u5f3a\u7684\u7535\u8377\u8f93\u8fd0\u548c\u7a33\u5b9a\u3002\u7ed3\u679c\u7535\u6c60\u7684\u529f\u7387\u8f6c\u6362\u6548\u7387\u9ad8\u8fbe18.06%(17.8%\u7684\u8ba4\u8bc1)\uff0c\u8010\u6e7f\u6027\u53ef\u8fbe1512\u5c0f\u65f6(\u6e7f\u5ea670%\u7684\u6761\u4ef6\u4e0b)\uff0c\u70ed\u7a33\u5b9a\u6027\u53ef\u8fbe375\u5c0f\u65f6(85\u2103)\uff0c\u5728\u8fde\u7eed\u5149\u7167\u4e0b1000\u5c0f\u65f6\u4ee5\u4e0a\u4fdd\u6301\u521d\u59cb\u6548\u7387\u768485%[3]<\/sup>\u3002<\/p>\n

\u4f5c\u8005\u901a\u8fc7DFT\u8ba1\u7b97\u8fdb\u4e00\u6b65\u63a2\u7a76S-S\u76f8\u4e92\u4f5c\u7528\u6027\u8d28\uff0c\u5bf9\u4e8e(MTEA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u7ed3\u6784\uff0c\u4f5c\u8005\u89c2\u5bdf\u5230\u6765\u81ea\u4e0d\u540c2DRP\u5c42\u7684MTEA\u5206\u5b50\u7684S\u539f\u5b50\u8005\u6709\u660e\u663e\u7684\u805a\u96c6\u8d8b\u52bf\u3002\u7136\u800c(BA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u7684-CH 2<\/sub>-\u5c3e\u5df4\u51e0\u4e4e\u4fdd\u6301\u76f4\u7acb\u72b6\u6001\uff0c(MTEA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u7ed3\u6784\u7684S\u539f\u5b50\u4e4b\u95f4\u6700\u77ed\u7684\u8ddd\u79bb\u4e3a3.65 A\uff0c\u5408\u7406\u5730\u843d\u5728S-S\u76f8\u4e92\u4f5c\u7528\u7684\u533a\u95f4\u3002\u5176\u4e2d(MTEA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u7ed3\u6784\u7684\u76f8\u5bf9\u7ed3\u5408\u80fd\u8fdc\u5927\u4e8e(BA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u7ed3\u6784\u7684\u7ed3\u5408\u80fd\uff0c\u6e05\u695a\u5730\u8868\u660e\uff0cS-S\u76f8\u4e92\u4f5c\u7528\u8bf1\u53d1\u4e86\u589e\u5f3a(MTEA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u4e2d\u7684\u5c42\u95f4\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n

\"\"<\/p>\n

\u56fe3\uff1a(MTEA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u4e0e(BA)2<\/sub>MAPb2<\/sub>I7<\/sub>\u9499\u949b\u77ff\u7684DFT\u8ba1\u7b97<\/p>\n

4.\u00a0<\/strong>DFT<\/strong>\u8ba1\u7b97\u5728\u6709\u673a\u5149\u4f0f\u4e2d\u7684\u5e94\u7528 <\/strong><\/h4>\n

\u4e2d\u56fd\u79d1\u5b66\u9662\u5316\u5b66\u7814\u7a76\u6240\u4faf\u5251\u8f89\u6559\u6388\u4e8e2018\u5e74\u8bbe\u8ba1\u4e868\u4e2a\u5206\u5b50\u4f5c\u4e3a\u6709\u673a\u592a\u9633\u80fd\u7535\u6c60\u7684\u6dfb\u52a0\u5242\uff0c\u4f17\u6240\u5468\u77e5\uff0c\u6709\u673a\u592a\u9633\u80fd\u7535\u6c60\u5f80\u5f80\u52a0\u5165\u9ad8\u6cb8\u70b9\u6eb6\u5242\u6dfb\u52a0\u5242\uff0c\u4ee5\u4f18\u5316\u5176\u7535\u8377\u4f20\u8f93\u6027\u80fd\uff0c\u7136\u800c\u5728\u5927\u89c4\u6a21\u751f\u4ea7\u4e2d\uff0c\u8fd9\u5bf9\u6709\u673a\u5149\u4f0f\u5668\u4ef6\u7684\u7a33\u5b9a\u6027\u548c\u53ef\u91cd\u590d\u6027\u5177\u6709\u4e0d\u5229\u7684\u5f71\u54cd\u3002\u4e8e\u662f\u4f5c\u8005\u8bbe\u8ba1\u4e86\u53ef\u6325\u53d1\u6027\u56fa\u4f53\u6dfb\u52a0\u5242\uff0c\u5e94\u7528\u56fa\u4f53\u6dfb\u52a0\u5242\u53ef\u4ee5\u589e\u5f3a\u4e86\u975e\u5bcc\u52d2\u70ef\u53d7\u4f53\u5206\u5b50\u95f4\u7684\u201c\u03c0\u2013\u03c0\u201d\u5806\u79ef\uff0c\u4ece\u800c\u4fc3\u8fdb\u6d3b\u6027\u5c42\u4e2d\u7684\u7535\u8377\u4f20\u8f93\uff0c\u4f7f\u5f97\u6709\u673a\u5149\u4f0f\u5668\u4ef6\u6548\u7387\u663e\u8457\u63d0\u9ad8\u3002\u800c\u4e14\u4e0e\u6eb6\u5242\u6dfb\u52a0\u5242\u5904\u7406\u540e\u7684\u6709\u673a\u5149\u4f0f\u5668\u4ef6\u7684\u91cd\u73b0\u6027\u76f8\u6bd4\uff0c\u4f7f\u7528\u6325\u53d1\u6027\u56fa\u4f53\u6dfb\u52a0\u5242\u5236\u9020\u7684\u5668\u4ef6\u5177\u6709\u66f4\u9ad8\u7684\u7a33\u5b9a\u6027\u3002<\/p>\n

\u4e3a\u4e86\u66f4\u597d\u7684\u63cf\u8ff0\u6240\u8bbe\u8ba1\u5206\u5b50SA-1\u7684\u6027\u8d28\uff0c\u4f5c\u8005\u91c7\u7528\u5faa\u73af\u4f0f\u5b89\u6cd5\u540c\u65f6\u7ed3\u5408DFT\u7406\u8bba\u8ba1\u7b97\u6a21\u62df\u5206\u5b50\u7684HOMO(\u6700\u9ad8\u5360\u636e\u5206\u5b50\u8f68\u9053)\u4e0eLUMO(\u6700\u4f4e\u672a\u5360\u636e\u5206\u5b50\u8f68\u9053)\u80fd\u7ea7\uff0c\u901a\u8fc7DFT\u8ba1\u7b97\u4f18\u5316\u5206\u5b50\u7684\u6784\u8c61\u5982\u4e0b\u56fe\u6240\u793a\uff0c\u8ba1\u7b97\u6d4b\u5f97HOMO\u4e3a-6.36 eV\uff0cLUMO\u4e3a-2.30eV\uff0c\u8fd9\u4e0e\u5b9e\u9a8c\u6d4b\u5f97\u7684\u6570\u636e\u76f8\u63a5\u8fd1[4]<\/sup>\u3002<\/p>\n

\"\"<\/p>\n

\u56fe4\uff1a\u56fa\u4f53\u6dfb\u52a0\u5242\u7684\u5206\u5b50\u7ed3\u6784\uff0cSA-1\u4f18\u5316\u540e\u7684\u6784\u8c61\u53ca\u80fd\u7ea7<\/p>\n

\u5357\u5f00\u5927\u5b66\u9ad8\u5206\u5b50\u6240\u9648\u6c38\u80dc\u6559\u6388\u8bbe\u8ba1\u4e86\u4e00\u7cfb\u5217\u53d7\u4f53-\u7ed9\u4f53-\u53d7\u4f53\u7684\u7b80\u5355\u7684\u57fa\u4e8e\u4f4e\u805a\u567b\u5429\u7684\u5c0f\u5206\u5b50\uff0c\u5373DRCN4T\u2212DRCN9T\uff0c\u7cfb\u7edf\u5730\u7814\u7a76\u4e86\u5206\u5b50\u7684\u5149\uff0c\u7535\uff0c\u70ed\u6027\u80fd\u3002\u9664DRCN4T\u5916\uff0cDRCN5T\u2212 DRCN9T\u5747\u83b7\u5f97\u4e86\u4f18\u5f02\u7684\u6027\u80fd\uff0c\u6bd4\u57fa\u4e8e\u4e2d\u5fc3\u5bf9\u79f0\u7684DRCN6T\u548cDRCN8T\u76f8\u6bd4\uff0c\u57fa\u4e8eDRCN5T\u3001DRCN7T\u548cDRCN9T\u7684\u5206\u5b50\u5177\u6709\u8f74\u5bf9\u79f0\u5316\u5b66\u7ed3\u6784\uff0c\u8868\u73b0\u51fa\u66f4\u9ad8\u7684\u77ed\u8def\u7535\u6d41\u5bc6\u5ea6\uff0c\u5177\u6709\u826f\u597d\u7684\u7ea4\u7ef4\u7279\u5f81\u5c3a\u5bf8\u7f51\u7edc\u3002<\/p>\n

\u5176\u4e2d\u4f5c\u8005\u5728\u63a2\u7a76\u5206\u5b50\u7684\u5bf9\u79f0\u6027\u65f6\uff0c\u91c7\u7528DFT\u4f18\u5316\u5206\u5b50\u7a33\u5b9a\u6784\u8c61\uff0c\u540c\u65f6\u91c7\u7528Time-dependent density functional theory (TD-DFT) \u8ba1\u7b97 \u0394\u03bcge\u6765\u5224\u65ad\u5206\u5b50\u7684\u5bf9\u79f0\u6027\uff0c\u8ba1\u7b97\u7ed3\u679c\u53d1\u73b0\uff0cDRCN5T\u3001DRCN7T\u548cDRCN9T\u7684\u5206\u5b50\u5177\u6709\u8f74\u5bf9\u79f0\u7ed3\u6784\uff0cDRCN6T\u548cDRCN8T\u5206\u5b50\u5177\u6709\u4e2d\u5fc3\u5bf9\u79f0\u7ed3\u6784\uff0c\u4e0e\u5176\u4ed6\u57fa\u4e8e\u4f4e\u805a\u567b\u5429\u7684\u5206\u5b50\u7684x\u5c04\u7ebf\u6676\u4f53\u7ed3\u679c\u4e00\u81f4[5]<\/sup>\u3002<\/p>\n

\"\"<\/p>\n

\u56fe5:\u5206\u5b50\u4f18\u5316\u540e\u7684\u6784\u8c61<\/p>\n

5.\u00a0<\/strong>\u53c2\u8003\u6587\u732e<\/strong><\/h4>\n

[1] A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials<\/p>\n

DOI:10.1021\/cm0620943<\/p>\n

[2] The effect of Cr doping on Li ion diffusion in LiFePO4 from first principles investigations and Monte Carlo simulations<\/p>\n

http:\/\/iopscience.iop.org\/0953-8984\/16\/13\/007<\/p>\n

[3] Efficient and stable Ruddlesden\u2013Popper perovskite solar cell with tailored interlayer molecular interaction<\/p>\n

DOI:10.1038\/s41566-019-0572-6<\/p>\n

[4] Design and application of volatilizable solid additives in non-fullerene organic solar cells<\/p>\n

DOI: 10.1038\/s41467-018-07017-z<\/p>\n

[5] A Series of Simple Oligomer-like Small Molecules Based on Oligothiophenes for Solution-Processed Solar Cells with High Efficiency<\/p>\n

DOI: 10.1021\/jacs.5b00305<\/p>\n

\u672c\u6587\u7531crystal\u4f9b\u7a3f\u3002<\/p>\n

\u672c\u5185\u5bb9\u4e3a\u4f5c\u8005\u72ec\u7acb\u89c2\u70b9\uff0c\u4e0d\u4ee3\u8868\u6750\u6599\u4eba\u7f51\u7acb\u573a\u3002<\/p>\n

\u672a\u7ecf\u5141\u8bb8\u4e0d\u5f97\u8f6c\u8f7d\uff0c\u6388\u6743\u4e8b\u5b9c\u8bf7\u8054\u7cfbkefu@cailiaoren.com\u3002<\/p>\n

\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: tougao@cailiaoren.com.<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenVIP\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

1.\u00a0DFT\u8ba1\u7b97\u7684\u7b80\u4ecb \u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u662f\u7814\u7a76\u591a\u7535\u5b50\u7cfb\u7edf\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u662f\u4e00\u79cd\u91cf\u5b50\u529b\u5b66\u65b9\u6cd5\uff0c\u4e00\u822c\u7f29\u5199\u4e3aDFT(Density functional theory)\u3002\u56e0\u6b64…<\/p>\n","protected":false},"author":11454,"featured_media":209382,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1187],"tags":[],"class_list":["post-209380","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-zhuanlan"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/209380"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/11454"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=209380"}],"version-history":[{"count":3,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/209380\/revisions"}],"predecessor-version":[{"id":209473,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/209380\/revisions\/209473"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/media\/209382"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=209380"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=209380"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=209380"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}