{"id":231455,"date":"2021-12-31T06:45:20","date_gmt":"2021-12-30T22:45:20","guid":{"rendered":"\/\/m.iemloyee.com\/?p=231455"},"modified":"2021-12-30T19:45:34","modified_gmt":"2021-12-30T11:45:34","slug":"adv-sci-%e9%80%9a%e8%bf%87%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e9%ab%98%e9%80%9a%e9%87%8f%e7%ad%9b%e9%80%89%e5%85%b7%e6%9c%89%e6%bd%9c%e5%9c%a8%e9%ab%98%e6%80%a7%e8%83%bd%e5%a4%aa%e9%98%b3%e8%83%bd","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=231455","title":{"rendered":"Adv. Sci. \u901a\u8fc7\u673a\u5668\u5b66\u4e60\u9ad8\u901a\u91cf\u7b5b\u9009\u5177\u6709\u6f5c\u5728\u9ad8\u6027\u80fd\u592a\u9633\u80fd\u7535\u6c60\u7684\u65e0\u94c5\u9499\u949b\u77ff\u6750\u6599"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\u6709\u673a\u65e0\u673a\u6742\u5316\u9499\u949b\u77ff(HOIPs)\u662f\u8fd1\u5e74\u6765\u5907\u53d7\u5173\u6ce8\u7684\u65b0\u4e00\u4ee3\u5149\u4f0f\u6750\u6599\uff0c\u4ec5\u7528\u4e8610\u5e74\u65f6\u95f4\u6548\u7387\u5c31\u4e0a\u5347\u5230\u4e8625.5%\u3002\u9664\u4e86\u8fdb\u4e00\u6b65\u63d0\u5347HOIPs\u7684PCE\u5916\uff0c\u4eba\u4eec\u8fd8\u5728\u9499\u949b\u77ff\u592a\u9633\u80fd\u7535\u6c60\u7684\u7a33\u5b9a\u6027\u65b9\u9762\u505a\u4e86\u8bb8\u591a\u52aa\u529b\uff0c\u5982\u6784\u5efa2D\/3D\u6df7\u5408\u7ef4\u9499\u949b\u77ff\u3001\u7535\u8377\u4f20\u8f93\u5c42\u4fee\u9970\u3001\u5c42\u95f4\u63d2\u5165\u3001\u548c\u5c01\u88c5\u6765\u6291\u5236HOIPs\u7684\u5206\u89e3\u3002\u7136\u800c\uff0c\u7531\u4e8e\u8fd9\u4e9b\u5de5\u4f5c\u5bf9\u6750\u6599\u56fa\u6709\u7a33\u5b9a\u6027\u7684\u5f71\u54cd\u6709\u9650\uff0c\u5e76\u4e14Pb\u7684\u6bd2\u6027\u7ed9\u9499\u949b\u77ff\u7535\u6c60\u7684\u53d1\u5c55\u4e5f\u5e26\u6765\u4e86\u56f0\u5883\uff0c\u91c7\u7528\u94c5\u53d6\u4ee3\u6cd5\u6709\u671b\u5f7b\u5e95\u6d88\u9664HOIPs\u7684\u6bd2\u6027\u95ee\u9898\u3002\u9ad8\u5fb7\u62dc\u6e29\u5ea6\u53ef\u4ee5\u964d\u4f4e\u592a\u9633\u80fd\u7535\u6c60\u7684\u975e\u8f90\u5c04\u590d\u5408\uff0c\u63a2\u7d22\u5177\u6709\u65e0\u94c5\u548c\u5fb7\u62dc\u6e29\u5ea6\u9ad8\u4f18\u70b9\u7684HOIPs\u5bf9\u4e8e\u8ffd\u6c42\u9499\u949b\u77ff\u592a\u9633\u80fd\u7535\u6c60\u7684\u4f18\u5f02\u6548\u7387\u548c\u70ed\u7a33\u5b9a\u6027\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u53cc\u9499\u949b\u77ffA2<\/sub>BB‘<\/sup>X6<\/sub>\u4ee5\u5206\u5b50\u9633\u79bb\u5b50A\u3001\u91d1\u5c5e\u9633\u79bb\u5b50B\/B ‘\u548c\u9634\u79bb\u5b50\u6865\u63a5\u914d\u4f53X\u4e3a\u4e3b\u8981\u914d\u4f53\uff0c\u7531\u4e8e\u5176\u7535\u5b50\u7ed3\u6784\u7684\u591a\u6837\u6027\u548c\u6750\u6599\u9009\u62e9\u7684\u591a\u6837\u6027\uff0c\u5df2\u6210\u4e3a\u4e00\u79cd\u65b0\u578b\u7684\u65e0\u94c5\u9499\u949b\u77ff\u6750\u6599\u3002\u7136\u800c\uff0c\u76ee\u524d\u5bf9\u65e0\u94c5\u7684\u7814\u7a76\u5927\u591a\u96c6\u4e2d\u5728\u65e0\u673a\u6750\u6599\u4e0a\uff0c\u5982Cs2<\/sub>AgBiBr6<\/sub>\u3002\u76ee\u524dA2<\/sub>BB‘<\/sup>X6<\/sub>\u6750\u6599\u5176\u4e3b\u8981\u5b58\u5728\u4ee5\u4e0b\u95ee\u9898:1)\u5176\u5438\u6536\u901a\u5e38\u4f4e\u4e8e650 nm\uff1b2) A2<\/sub>BB‘<\/sup>X6<\/sub>\u7684\u5bfc\u70ed\u7cfb\u6570\u4f4e\uff0c\u5bfc\u81f4\u5668\u4ef6\u5de5\u4f5c\u6e29\u5ea6\u9ad8\uff1b3)\u7ed3\u6784\u590d\u6742\uff0c\u96be\u4ee5\u4fdd\u6301\u6676\u683c\u7a33\u5b9a\u6027\uff1b4)\u5c0f\u6781\u5316\u5b50\u6216\u81ea\u9677\u6fc0\u5b50\u7684\u5f62\u6210\u9650\u5236\u4e86\u8fc1\u79fb\u7387\uff0c\u4ece\u800c\u6291\u5236\u4e86\u6269\u6563\/\u6f02\u79fb\u957f\u5ea6\uff1b5)\u591a\u79cd\u6750\u6599\u9009\u62e9\u5bfc\u81f4\u8bd5\u9519\u6cd5\u8017\u65f6\u8017\u529b\u3002\u56e0\u6b64\uff0c\u5bfb\u627e\u6027\u80fd\u4f18\u826f\u3001\u7a33\u5b9a\u6027\u597d\u7684\u65b0\u578bA2<\/sub>BB‘<\/sup>X6<\/sub>\u9499\u949b\u77ff\u6750\u6599\u5df2\u6210\u4e3a\u4e00\u9879\u7d27\u8feb\u7684\u4efb\u52a1\u3002<\/p>\n

\u4e0e\u4f20\u7edf\u7684\u57fa\u4e8e\u7269\u7406\u5316\u5b66\u80cc\u666f\u7814\u7a76\u8005\u7684\u76f4\u89c9\u6765\u53d1\u73b0\u65b0\u6750\u6599\u7684\u8bd5\u9519\u65b9\u6cd5\u76f8\u6bd4\uff0c\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u9ad8\u901a\u91cf\u8ba1\u7b97\u7b49\u5148\u8fdb\u6280\u672f\u7684\u51fa\u73b0\u5927\u5927\u52a0\u5feb\u4e86\u65b0\u6750\u6599\u7684\u63a2\u7d22\u8fc7\u7a0b\u3002\u7136\u800c\uff0c\u7531\u4e8e\u771f\u5b9e\u4e16\u754c\u4e2d\u5316\u5b66\u7a7a\u95f4\u7684\u5927\u5c3a\u5ea6\u4ee5\u53ca\u6750\u6599\u672c\u8eab\u7684\u590d\u6742\u6027\u4e25\u91cd\u963b\u788d\u4e86\u5176\u6548\u7387\u3002\u5e78\u8fd0\u7684\u662f\uff0c\u6750\u6599\u57fa\u56e0\u7ec4\u8ba1\u5212\u548c\u4eba\u5de5\u667a\u80fd\u6280\u672f\u7684\u8fc5\u901f\u53d1\u5c55\u4e3a\u7a81\u7834\u8fd9\u79cd\u56f0\u5883\u5e26\u6765\u4e86\u4ee4\u4eba\u632f\u594b\u7684\u5e0c\u671b\u3002\u4e0e\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u4e0d\u540c\uff0c\u673a\u5668\u5b66\u4e60\u6280\u672f\u4e00\u65e6\u5efa\u7acb\u4e86\u5408\u9002\u7684\u6750\u6599\u6570\u636e\u5e93\u5e76\u9009\u62e9\u4e86\u6709\u6548\u7684\u6a21\u578b\uff0c\u5c31\u53ef\u4ee5\u5e73\u7a33\u5feb\u901f\u5730\u9884\u6d4b\u4e00\u4e2a\u6216\u591a\u4e2a\u76ee\u6807\u7684\u6027\u8d28\uff0c\u800c\u4e0d\u4f9d\u8d56\u4e8e\u6570\u503c\u6c42\u89e3\u590d\u6742\u7684\u91cf\u5b50\u529b\u5b66\u65b9\u7a0b\u7ec4\uff0c\u8fd9\u9700\u8981\u6bd4\u4f20\u7edf\u65b9\u6cd5\u5c11\u51e0\u4e2a\u6570\u91cf\u7ea7\u7684\u8ba1\u7b97\u8d44\u6e90\u3002\u8fd1\u5e74\u6765\uff0c\u673a\u5668\u5b66\u4e60\u6280\u672f\u5728\u5408\u7406\u6750\u6599\u7684\u8bbe\u8ba1\u65b9\u9762\u53d6\u5f97\u4e86\u663e\u8457\u8fdb\u5c55\uff0c\u5982\u5149\u4f0f\u6750\u6599\u3001\u50ac\u5316\u5242\u3001\u9502\u7535\u6c60\u7b49\u3002\u503c\u5f97\u6ce8\u610f\u7684\u662f\uff0c\u8bb8\u591a\u7528\u673a\u5668\u5b66\u4e60\u6280\u672f\u9884\u6d4b\u7684\u6750\u6599\u5df2\u7ecf\u5728\u5b9e\u9a8c\u4e2d\u5408\u6210\uff0c\u5e76\u8868\u73b0\u51fa\u4f18\u5f02\u7684\u6027\u80fd\u3002\u8fd9\u4e9b\u6210\u529f\u7684\u5c1d\u8bd5\u8868\u660e\uff0c\u667a\u80fd\u7684\u673a\u5668\u5b66\u4e60\u6280\u672f\u7ed5\u8fc7\u5bc6\u96c6\u7684DFT\u8ba1\u7b97\u6216\u5b9e\u9a8c\u8bd5\u9a8c\uff0c\u53ef\u4ee5\u4f4e\u6210\u672c\u3001\u5feb\u901f\u3001\u9ad8\u7cbe\u5ea6\u5730\u9884\u6d4b\u76ee\u6807\u6750\u6599\u6027\u80fd\uff0c\u5c06\u5927\u5927\u52a0\u5feb\u4e86\u6750\u6599\u53d1\u73b0\u3002<\/p>\n

\u3010\u7814\u7a76\u8fdb\u5c55\u3011<\/strong><\/p>\n

\u590d\u65e6\u5927\u5b66Yiqiang Zhan<\/strong>\u548cHao Zhang<\/strong>\u7b49\u4eba<\/strong>\u5728Adv. Sci.\u4e0a\u53d1\u8868\u4e86\u4e00\u7bc7\u9898\u76ee\u4e3a\u201cDiscovery of Lead-Free Perovskites for High-Performance Solar Cells via Machine Learning: Ultrabroadband Absorption, Low Radiative Combination, and Enhanced Thermal Conductivities<\/strong>\u201d\u7684\u6587\u7ae0\u3002\u4f5c\u8005\u901a\u8fc7\u5c06\u9ad8\u901a\u91cfDFT\u8ba1\u7b97\u4e0e\u673a\u5668\u5b66\u4e60\u6280\u672f\u76f8\u7ed3\u5408\uff0c\u5f00\u53d1\u4e86\u4e00\u79cd\u591a\u6b65\u9aa4\u6750\u6599\u7b5b\u9009\u65b9\u6848\uff0c\u4ee5\u52a0\u901f\u53d1\u73b0\u5177\u6709\u70ed\u7a33\u5b9a\u6027\u9ad8\u7684\u9ad8\u6027\u80fd\u592a\u9633\u80fd\u7535\u6c60\u65b0\u578b\u65e0\u94c5HOIDPs\u3002\u9009\u62e9\u9499\u949b\u77ff\u7684\u7a33\u5b9a\u6027\u3001\u7981\u5e26\u5bbd\u5ea6\u548c\u5fb7\u62dc\u6e29\u5ea6\u4f5c\u4e3a\u76ee\u6807\u6027\u80fd\uff0c\u9010\u6b65\u7b5b\u9009\u5316\u5b66\u7a7a\u95f4\u3002\u4e3a\u4e86\u5728\u5168\u7403\u8303\u56f4\u5185\u641c\u7d22\u53ef\u80fd\u7684HOIDPs\u5019\u9009\u5316\u5408\u7269\uff0c\u9996\u5148\u4ece\u5143\u7d20\u5468\u671f\u8868\u4e2d\u57fa\u4e8e32\u79cd\u6709\u673a\u9633\u79bb\u5b50\u7684\u5143\u7d20\u7ec4\u5408\u7684\u5b8c\u6574\u5316\u5b66\u7a7a\u95f4\u4e2d\u7b5b\u9009\u51fa\u5305\u542b18038\u79cd\u7535\u4e2d\u6027\u5316\u5408\u7269\u7684\u6570\u636e\u5e93\u3002\u7136\u540e\u5229\u7528\u7ed3\u6784\u7a33\u5b9a\u7684\u6761\u4ef6\u7b5b\u9009\u51fa\u7ed3\u6784\u4e0d\u7a33\u5b9a\u7684\u5019\u9009\u6750\u6599\u3002\u7b2c\u4e09\uff0c\u9488\u5bf9\u591a\u76ee\u6807\u591a\u9636\u6bb5\u5c4f\u5e55\u5efa\u7acb\u4e86\u9ad8\u7cbe\u5ea6\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u5e76\u5206\u6790\u4e86\u76f8\u5173\u7279\u5f81\u5bf9\u5b66\u4e60\u76ee\u6807\u7684\u91cd\u8981\u6027\u3002\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u7684\u7ed3\u679c\uff0c\u4e00\u4e9b\u7c7b\u4f3c\u659c\u65b9\u7684\u65e0\u94c5HOIDPs\u5019\u9009\u6750\u6599\u8131\u9896\u800c\u51fa\uff0c\u5e76\u9009\u62e9\u57fa\u4e8eBr\u548c\u73af\u5883\u53cb\u597d\u7684\u5019\u9009\u5149\u91c7\u96c6\u6280\u672f\u8fdb\u884c\u8fdb\u4e00\u6b65\u7684DFT\u9a8c\u8bc1\u3002\u6700\u540e\uff0c\u5728\u5e26\u9699\u5408\u9002\u3001\u5fb7\u62dc\u6e29\u5ea6\u8f83\u9ad8\u7684\u6761\u4ef6\u4e0b\uff0c\u7b5b\u9009\u51fa\u4e864\u79cd\u5177\u6709\u8f83\u9ad8\u70ed\u7a33\u5b9a\u6027\u7684\u65e0\u94c5HOIDPs\u592a\u9633\u80fd\u7535\u6c60\u6750\u6599\uff0c\u5206\u522b\u662f(CH3<\/sub>NH3<\/sub>)2<\/sub>AgAlBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AgGaBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AglnABr6<\/sub>\u548c(CH2<\/sub>NH6<\/sub>)2<\/sub>AglnBr6<\/sub>)\u3002<\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong><\/p>\n

\"\"<\/p>\n

\u56fe1\u5de6\u56fe\u4e3a\u5149\u4f0f\u5e94\u7528\u4e2d\u7ed3\u5408ML\u548cDFT\u8ba1\u7b97\u53d1\u73b0\u65b0\u7684HOIDPs\u8fc7\u7a0b\uff0c\u53f3\u56fe\u4e3a\u9884\u6d4b\u96c6\u4e2d\u9499\u949b\u77ff\u7684\u7ec4\u6210\u548c\u7ed3\u6784\u3002\u5305\u542b32\u4e2aA\u4f4d\u70b9\u7684\u5355\u4ef7\u6709\u673a\u5206\u5b50\u9633\u79bb\u5b50\uff0c9\u4e2a\u5355\u4ef7\uff0c49\u4e2a\u4e8c\u4ef7\u548c35\u4e2a\u4e09\u4ef7B\/B\u2019\u4f4d\u70b9\u9633\u79bb\u5b50\uff0c\u4ee5\u53ca4\u4e2aX\u4f4d\u70b9\u9634\u79bb\u5b50\u5728\u5143\u7d20\u5468\u671f\u8868\u4e0a\u7684\u7ec4\u5408\u4ea7\u751f\u4e86\u4e00\u7cfb\u5217\u5c1a\u672a\u63a2\u7d22\u7684HOIDPs\u5019\u9009\u79bb\u5b50\u3002\u5728\u7535\u8377\u4e2d\u7acb\u7684\u6761\u4ef6\u4e0b\uff0c\u5f97\u5230\u4e86180038\u4e2a\u521d\u59cb\u5019\u9009\u7c92\u5b50\u3002\u7136\u540e\u901a\u8fc7\u7a33\u5b9a\u6027\u6761\u4ef6\u548c\u4eba\u5de5\u667a\u80fd\u6cd5\uff0c\u7b5b\u9009\u51fa\u4e86597\u4e2a\u9002\u5408\u4e8e\u592a\u9633\u80fd\u7535\u6c60\u7684HOIDPs\u3002\u6700\u540e\uff0c\u901a\u8fc7DFT\u8ba1\u7b97\u8fdb\u4e00\u6b65\u9a8c\u8bc1\u4e86\u8fd9\u4e9b\u5019\u9009\u5668\u4ef6\u7684\u7535\u5b50\u7279\u6027\u548c\u5176\u4ed6\u7279\u6027\uff0c\u6700\u7ec8\u9009\u51fa\u4e86\u56db\u4e2a\u8d28\u91cf\u8f83\u597d\u7684\u7406\u60f3HOIDPs\u3002<\/p>\n

\u56fe2 <\/strong>\u5f62\u6210\u80fd\u7684\u4eba\u5de5\u667a\u80fd\u6a21\u578b<\/strong><\/p>\n

\"\"<\/p>\n

a) \u6d4b\u8bd5\u7ec4\u4e2d\u6bcf\u4e2a\u539f\u5b50\u7684\u5b9e\u9645\u5f62\u6210\u80fd\u25b3HDFT<\/sup>\u548c\u9884\u6d4b\u7684\u6bcf\u4e2a\u539f\u5b50\u5f62\u6210\u80fd\u25b3HML<\/sup>\u3002\u901a\u8fc7\u8ba1\u7b97\u76ae\u5c14\u900a\u7cfb\u6570(r)\u3001\u51b3\u5b9a\u7cfb\u6570(R2<\/sup>)\u3001\u5747\u65b9\u8bef\u5dee(MSE)\u548c\u5e73\u5747\u7edd\u5bf9\u8bef\u5dee(MAE)\u6765\u4f30\u8ba1\u9884\u6d4b\u8bef\u5dee\u3002\u7ea2\u7ebf\u8868\u793a\u7684\u7406\u60f3\u7ebf\u8868\u793a\u7406\u60f3\u9884\u6d4b\u7ed3\u679c\uff0c\u9ed1\u7ebf\u8868\u793a\u7684\u62df\u5408\u7ebf\u8868\u793a\u5b9e\u9645\u9884\u6d4b\u7ed3\u679c\u3002\u8fd9\u4e24\u6761\u7ebf\u57fa\u672c\u91cd\u5408\u3002\u56fe\u4e2d\u6240\u793a\u4e3a\u9884\u6d4b\u7684\u25b3HML<\/sup>\u548c\u25b3HDFT<\/sup>\u7684\u8bef\u5dee\u767e\u5206\u6570\u3002\u7ea2\u8272\u66f2\u7ebf\u663e\u793a\u4e86\u8d8b\u52bf\u3002<\/p>\n

b) \u68af\u5ea6\u589e\u5f3a\u56de\u5f52\u548cSHAP\u6570\u636e\u5e93\u5f97\u5230\u7684\u7279\u5f81\u91cd\u8981\u5ea6\u6392\u5e8f\uff0c\u5143\u7d20\u5c5e\u6027\u7684\u91cd\u8981\u5ea6\u7531\u9ad8\u5230\u4f4e\u3002\u5c06\u663e\u793a\u6570\u636e\u96c6\u4e2d\u7684\u6240\u6709\u6837\u672c\uff0c\u56fe\u4e2d\u7684\u4e00\u4e2a\u70b9\u5bf9\u5e94\u4e8e\u4e00\u4e2a\u6837\u672c\u3002\u6807\u8bb0\u4e3aSHAP\u503c\u7684x\u8f74\u8868\u793a\u7279\u5f81\u5bf9\u5730\u5c42\u80fd\u91cf\u7684\u5f71\u54cd\u3002\u7ea2\u8272\u548c\u84dd\u8272\u5206\u522b\u8868\u793a\u7ed9\u5b9a\u7279\u5f81\u7684\u9ad8\u503c\u548c\u4f4e\u503c\u3002<\/p>\n

c) \u5316\u5408\u7269\u6469\u5c14\u8d28\u91cf\u4e0b\u6240\u6709\u7535\u4e2d\u6027\u5019\u9009\u5316\u5408\u7269\u7684\u751f\u6210\u80fd\u7684\u9884\u6d4b\u3002<\/p>\n

\u56fe3<\/strong><\/p>\n

\"\"<\/p>\n

a) HOIDPs\u80fd\u5e26\u56fe\u793a\u610f\u56fe\u3002<\/p>\n

b)\u901a\u8fc7DFT\u8ba1\u7b97\u6d4b\u8bd5\u96c6\u4e2d\u5e26\u9699\u7684\u5b9e\u9645\u503c\u548c\u9884\u6d4b\u503c\u3002<\/p>\n

c) GBR\u6a21\u578b\u7684R2<\/sub>\u3001MSE\u548cMAE\u503c\u968f\u6240\u9009\u7279\u5f81\u4e2a\u6570\u7684\u53d8\u5316\u3002<\/p>\n

d) X\u548cB\/B\u2019\u4f4d\u70b9\u4e4b\u95f4\u7684\u79bb\u5b50\u534a\u5f84\u5dee\u3002<\/p>\n

e) \u6469\u5c14\u8d28\u91cf\u3002<\/p>\n

f) \u516b\u9762\u4f53\u56e0\u5b50\u7684\u5e26\u9699\u9884\u6d4b\u5173\u7cfb\u53ef\u89c6\u5316\u3002\u4e0d\u540c\u7684\u989c\u8272\u4ee3\u8868\u4e0d\u540c\u7684x\u4f4d\u5364\u7d20\u5143\u7d20\u3002<\/p>\n

\u56fe4<\/strong><\/p>\n

\"\"<\/p>\n

a-d) DFT\u4f18\u5316\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n

e-h) \u8ba1\u7b97\u51fa\u7684\u7535\u5b50\u80fd\u5e26\u7ed3\u6784\u3002<\/p>\n

i-l) \u8f68\u9053\u5206\u8fa8\u7684pCOHP\u3002<\/p>\n

m-p) \u5ba4\u6e29\u4e0b5 ps AIMD\u6a21\u62df\u8fc7\u7a0b\u4e2d\u3002\u7b5b\u9009\u7684\u56db\u79cdHOIDPs ((CH3<\/sub>NH3<\/sub>)2<\/sub>AgAlBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AgGaBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AglnABr6<\/sub>\u548c(CH2<\/sub>NH6<\/sub>)2<\/sub>AglnBr6<\/sub>)\u603b\u80fd\u91cf\u548c\u6676\u4f53\u7ed3\u6784\u7684\u53d8\u5316\u3002<\/p>\n

\u56fe5<\/strong><\/p>\n

\"\"<\/p>\n

\u56db\u79cdHOIDPs ((CH3<\/sub>NH3<\/sub>)2<\/sub>AgAlBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AgGaBr6<\/sub>, (CH3<\/sub>NH3<\/sub>)2<\/sub>AglnABr6<\/sub>\u548c(CH2<\/sub>NH6<\/sub>)2<\/sub>AglnBr6<\/sub>)\u7684\u5149\u5b50\u80fd\u91cf\u5438\u6536\u8c31\u3002<\/p>\n

\u56fe6<\/strong> \u9009\u5b9aHOIDPs\u591a\u4f53\u76f8\u4e92\u4f5c\u7528\u8bf1\u5bfc\u7684\u6fc0\u5b50\u5bff\u547d\u3002\u7070\u7ebf\u4e3aQP\u5e26\u9699\uff0c\u5706\u534a\u5f84\u8868\u793a\u6fc0\u5b50\u5bf9\u6fc0\u5b50\u5438\u6536\u5cf0\u7684\u8d21\u732e<\/p>\n

\u00a0\"\"<\/strong><\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u5c06\u9ad8\u901a\u91cfDFT\u8ba1\u7b97\u4e0e\u4eba\u5de5\u667a\u80fd\u6280\u672f\u76f8\u7ed3\u5408\uff0c\u5f00\u53d1\u4e86\u591a\u6b65\u6750\u6599\u7b5b\u9009\u65b9\u6848\uff0c\u52a0\u901f\u4e86\u6709\u673a-\u65e0\u673a\u6742\u5316\u53cc\u9499\u949b\u77ff\u6750\u6599A2<\/sub>BB\u2019X6<\/sub>\u7684\u53d1\u73b0\u3002\u4ece180038\u79cd\u5316\u5408\u7269\u4e2d\u6210\u529f\u7b5b\u9009\u51fa597\u79cd\u5e26\u9699\u5408\u9002\u3001\u5fb7\u62dc\u6e29\u5ea6\u9ad8\u7684\u7a33\u5b9aHOIDP\u592a\u9633\u80fd\u7535\u6c60\u6750\u6599\u3002\u7136\u540e\uff0c\u6839\u636e\u65e0\u6bd2\u548c\u5b9e\u9a8c\u53ef\u53ca\u6027\u6761\u4ef6\uff0c\u53c8\u7b5b\u9009\u51fa12\u79cd\u5019\u9009\u6750\u6599\uff0c\u5176\u4e2d4\u79cd\u6027\u80fd\u4f18\u826f\u6750\u6599\u901a\u8fc7\u4e86DFT\u9a8c\u8bc1\u3002\u4f5c\u4e3a\u65b0\u4e00\u4ee3\u6750\u6599\u8bbe\u8ba1\u7b56\u7565\uff0c\u4eba\u5de5\u667a\u80fd\u9a71\u52a8\u65b9\u6848\u65e0\u9700\u6df1\u5165\u7684\u7269\u7406\u548c\u5316\u5b66\u77e5\u8bc6\uff0c\u4ec5\u57fa\u4e8e\u73b0\u6709\u6570\u636e\u548c\u9002\u5f53\u7684\u7b97\u6cd5\uff0c\u5c31\u53ef\u4ee5\u4ee5\u201c\u5ec9\u4ef7\u201d\u7684\u65b9\u5f0f\u5b9e\u73b0\u9ad8\u7cbe\u5ea6\u6750\u6599\u53d1\u73b0\u3002\u540c\u65f6\uff0c\u4eba\u5de5\u667a\u80fd\u6280\u672f\u53ef\u4ee5\u6355\u6349\u9690\u85cf\u5728\u6570\u636e\u4e2d\u7684\u7ed3\u6784\u6027\u8d28\u5173\u7cfb\uff0c\u4e3a\u7406\u89e3\u590d\u6742\u6750\u6599\u6027\u8d28\u63d0\u4f9b\u4e86\u4e00\u79cd\u72ec\u7279\u7684\u65b9\u5f0f\uff0c\u4ece\u800c\u5e2e\u52a9\u7814\u7a76\u4eba\u5458\u8df3\u51fa\u5df2\u77e5\u77e5\u8bc6\u7684\u6846\u67b6\uff0c\u627e\u5230\u66f4\u5408\u9002\u7684\u63cf\u8ff0\u3002\u6b64\u5916\uff0c\u591a\u76ee\u6807\u7b5b\u9009\u53ef\u4ee5\u6709\u6548\u63d0\u9ad8\u7b5b\u9009\u6548\u7387\uff0c\u4e14\u76ee\u6807\u6570\u91cf\u4e0d\u53d7\u9650\u5236\u3002\u5f53\u7136\uff0c\u57fa\u4e8e\u4eba\u5de5\u667a\u80fd\u7684\u6750\u6599\u8bbe\u8ba1\u65b9\u6cd5\u4e5f\u5b58\u5728\u5c40\u9650\u6027\uff0c\u5982\u9884\u6d4b\u7cbe\u5ea6\u4f9d\u8d56\u4e8e\u6570\u636e\u96c6\u7684\u53ef\u9760\u6027\u3002\u6b64\u5916\u65e2\u8981\u4fdd\u8bc1\u6570\u636e\u6837\u672c\u7684\u4e00\u81f4\u6027\uff0c\u53c8\u8981\u4fdd\u8bc1\u6837\u672c\u7684\u591a\u6837\u6027\uff0c\u8fd9\u4e5f\u662f\u4e00\u4e2a\u6311\u6218\u3002\u6211\u4eec\u9009\u62e9\u4e86\u4e24\u79cd\u6a21\u578b\u7684\u9884\u6d4b\u503c\u90fd\u9700\u8981\u6ee1\u8db3\u8981\u6c42\u7684\u5f3a\u5236\u65b9\u5f0f\uff0c\u4ee5\u727a\u7272\u6700\u7ec8\u5019\u9009\u7684\u6570\u91cf\u4e3a\u4ee3\u4ef7\u3002\u5728\u672a\u6765\u7684\u7814\u7a76\u4e2d\u53ef\u4ee5\u63a2\u7d22\u51fa\u66f4\u7075\u6d3b\u7684\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Discovery of Lead-Free Perovskites for High-Performance Solar Cells via Machine Learning: Ultrabroadband Absorption, Low Radiative Combination, and Enhanced Thermal Conductivities<\/a>, Adv. Sci., 2021, doi: 10.1002\/advs.202103648.<\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u6709\u673a\u65e0\u673a\u6742\u5316\u9499\u949b\u77ff(HOIPs)\u662f\u8fd1\u5e74\u6765\u5907\u53d7\u5173\u6ce8\u7684\u65b0\u4e00\u4ee3\u5149\u4f0f\u6750\u6599\uff0c\u4ec5\u7528\u4e8610\u5e74\u65f6\u95f4\u6548\u7387\u5c31\u4e0a\u5347\u5230\u4e8625.5%\u3002\u9664\u4e86\u8fdb\u4e00\u6b65\u63d0\u5347HOIPs\u7684PCE\u5916\uff0c\u4eba\u4eec\u8fd8…<\/p>\n","protected":false},"author":2114,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[],"class_list":["post-231455","post","type-post","status-publish","format-standard","hentry","category-jiedu"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/231455"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/2114"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=231455"}],"version-history":[{"count":3,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/231455\/revisions"}],"predecessor-version":[{"id":231465,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/231455\/revisions\/231465"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=231455"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=231455"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=231455"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}