{"id":166251,"date":"2019-01-29T12:00:19","date_gmt":"2019-01-29T04:00:19","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=166251"},"modified":"2019-01-28T21:24:39","modified_gmt":"2019-01-28T13:24:39","slug":"%e8%8b%8f%e5%a4%a7%e5%b0%b9%e4%b8%87%e5%81%a5adv-funct-mater-%e9%ab%98%e9%80%9a%e9%87%8f%e8%ae%a1%e7%ae%97%e5%92%8c%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e7%a0%94%e7%a9%b6%e5%8d%a4%e5%8c%96","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=166251","title":{"rendered":"\u82cf\u5927\u5c39\u4e07\u5065Adv. Funct. Mater. : \u9ad8\u901a\u91cf\u8ba1\u7b97\u548c\u673a\u5668\u5b66\u4e60\u7814\u7a76\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u7684\u70ed\u529b\u5b66\u7a33\u5b9a\u6027"},"content":{"rendered":"

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

\n \u4ee5CH3<\/sub>NH3<\/sub>PbI3<\/sub>\u4e3a\u4ee3\u8868\u7684\u5364\u5316\u7269\u9499\u949b\u77ff\u5728\u6f6e\u6e7f\u3001\u7a7a\u6c14\u3001\u9ad8\u6e29\u548c\u5149\u4e0b\u6613\u5206\u89e3\uff0c\u5bfc\u81f4\u7535\u6c60\u6027\u80fd\u5feb\u901f\u964d\u4f4e\uff0c\u8fd9\u4e00\u70b9\u53cd\u6620\u4e8e\u5176\u51e0\u4e4e\u4e3a\u96f6\u7684\u5206\u89e3\u80fd\u4e2d\u3002\u4e3a\u89e3\u51b3\u7a33\u5b9a\u6027\u95ee\u9898\uff0c\u7814\u7a76\u4eba\u5458\u91c7\u7528\u53cc\u91cd\u9499\u949b\u77ff\u548c\u6df7\u5408\u9499\u949b\u77ff\u4e24\u79cd\u7b56\u7565\u4ee5\u8bbe\u8ba1\u51fa\u65b0\u9896\u7a33\u5b9a\u7684\u9499\u949b\u77ff\u3002\u4ee5A2<\/sub>B(I)B(III)X6<\/sub>\u8868\u793a\u7684\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u53ef\u8ba4\u4e3a\u662f\u5355\u4ef7B(I)\u548c\u4e09\u4ef7B(III)\u9633\u79bb\u5b50\u53d6\u4ee3\u4e86AB(II)X3<\/sub>\u4e2d\u7684\u4e8c\u4ef7B\u9633\u79bb\u5b50\uff0c\u63d0\u4f9b\u4e86\u8bb8\u591a(\u6700\u591a\u2248104<\/sup>)\u9499\u949b\u77ff\u5019\u9009\u7269\u3002\u6b64\u5916\uff0c\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5df2\u6210\u4e3a\u7b5b\u9009\u7a33\u5b9a\u7684\u5364\u5316\u9499\u949b\u77ff\u7684\u6709\u7528\u5de5\u5177\u3002\u5230\u76ee\u524d\u4e3a\u6b62\uff0c\u5b9e\u9a8c\u548c\u7406\u8bba\u7814\u7a76\u53ea\u7814\u7a76\u4e86\u5927\u7ea6102<\/sup>\u79cd\u7c7b\u578b\u7684\u5316\u5408\u7269\uff0c\u8fdc\u8fdc\u5c11\u4e8e\u53ef\u80fd\u7684\u5019\u9009\u5316\u5408\u7269\u6570\u91cf(\u2248104<\/sup>)\u3002\u56e0\u6b64\uff0c\u9700\u8981\u9ad8\u901a\u91cf\u5feb\u901f\u7b5b\u9009\u65b9\u6cd5\u6765\u52a0\u901f\u65b0\u7a33\u5b9a\u9499\u949b\u77ff\u7684\u53d1\u73b0\u3002\u9664\u5143\u7d20\u66ff\u4ee3\u5916\uff0cABX3<\/sub>\u9499\u949b\u77ff\u7684\u6210\u5206\u5408\u91d1\u5316\u8fd8\u4ea7\u751f\u4e86\u5927\u91cf\u590d\u5408\u9499\u949b\u77ff\uff0c\u4e0e\u5176\u5355\u4e00\u7684\u9499\u949b\u77ff\u5bf9\u5e94\u7269\u76f8\u6bd4\uff0c\u8868\u73b0\u51fa\u589e\u5f3a\u7684\u7a33\u5b9a\u6027\u3002\u56e0\u6b64\uff0c\u9700\u8981\u8fdb\u4e00\u6b65\u4e86\u89e3\u5143\u7d20\u6df7\u5408\u7684\u5f71\u54cd\u5e76\u4e3a\u7a33\u5b9a\u6027\u8c03\u63a7\u63d0\u4f9b\u6307\u5bfc\uff0c\u7279\u522b\u662f\u5728\u6df7\u5408\u5143\u7d20\u7684\u7c7b\u578b\u53ca\u5176\u6d53\u5ea6\u9009\u62e9\u7684\u65b9\u9762\u63d0\u4f9b\u6709\u610f\u4e49\u7684\u6307\u5bfc\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\n \u8fd1\u65e5\uff0c\u82cf\u5dde\u5927\u5b66\u5c39\u4e07\u5065\u6559\u6388(\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u901a\u8fc7\u9ad8\u901a\u91cf\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u8ba1\u7b97\uff0c\u5efa\u7acb\u4e86\u4e00\u4e2a\u5305\u542b\u4e0e354\u4e2a\u5364\u5316\u9499\u949b\u77ff\u5019\u9009\u7269\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u5bc6\u5207\u76f8\u5173\u7684\u5206\u89e3\u80fd\u6570\u636e\u5e93\uff0c\u5e76\u5728Adv. Funct. Mater.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cThermodynamic Stability Landscape of Halide Double Perovskites via High-Throughput Computing and Machine Learning<\/strong>\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u4e3a\u5bf9\u5e94\u7ed3\u6784\u548c\u5316\u5b66\u7279\u5f81\u4e0e\u5206\u89e3\u80fd\u4e4b\u95f4\u7684\u57fa\u672c\u5173\u7cfb\uff0c\u4f5c\u8005\u57fa\u4e8e\u4e0a\u8ff0\u7406\u8bba\u6570\u636e\u5e93\u8bad\u7ec3\u4e86\u4e00\u4e2a\u529f\u80fd\u826f\u597d\u7684\u673a\u5668\u5b66\u4e60(ML)\u6a21\u578b\uff0c\u5e76\u901a\u8fc7\u9499\u949b\u77ff\u53ef\u6210\u5f62\u6027(F1\u5206\u6570\uff0c95.9 %)\u7684\u5b9e\u9a8c\u89c2\u5bdf\u8fdb\u4e00\u6b65\u9a8c\u8bc1\u4e0d\u5b58\u5728\u4e8e\u8bad\u7ec3\u6570\u636e\u5e93\u4e2d\u7684246\u79cdA2<\/sub>B(I)B(III)X6<\/sub>\u5316\u5408\u7269\uff1b\u8be5\u6a21\u578b\u6bd4\u7ecf\u9a8c\u63cf\u8ff0\u7b26[\u5982\u5bb9\u5fcd\u56e0\u5b50t (F1\u5206\u6570\uff0c77.5%)]\u8868\u73b0\u66f4\u597d\u3002\u8be5\u5de5\u4f5c\u8868\u660e\u7b5b\u9009\u7a33\u5b9a\u9499\u949b\u77ff\u53ef\u4f9d\u8d56\u4e8e\u4ece\u9ad8\u901a\u91cfDFT\u8ba1\u7b97\u5f97\u5230\u7684\u8bad\u7ec3\u6570\u636e\uff0c\u6bd4\u6750\u6599\u5408\u6210\u7684\u5b9e\u9a8c\u5c1d\u8bd5\u66f4\u52a0\u7ecf\u6d4e\u548c\u6709\u6548\u3002\u8be5\u5de5\u4f5c\u4e0e\u65e5\u672c\u56fd\u7acb\u6750\u6599\u7814\u7a76\u6240\u4faf\u67f1\u950b\u535a\u58eb\u5408\u4f5c\u5b8c\u6210\uff0c\u7b2c\u4e00\u4f5c\u8005\u4e3a\u674e\u73cd\u73e0\u535a\u58eb\uff0c\u53c2\u4e0e\u4eba\u5305\u62ec\u5b59\u5e86\u5fb7\u535a\u58eb\u4ee5\u53ca\u5f90\u5176\u741b\u7855\u58eb\u3002<\/strong><\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong>
\n \u56fe1 \u57fa\u4e8eDFT\u7684ML\u539f\u7406\u53ca\u5176\u7528\u4e8e\u5364\u5316\u9499\u949b\u77ff\u7a33\u5b9a\u6027\u9ad8\u901a\u91cf\u7b5b\u9009\u793a\u610f\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\u901a\u8fc7DFT\u8ba1\u7b97354\u79cd\u9499\u949b\u77ff\u7684\u5206\u89e3\u80fd(\u0394HD<\/sub>)\uff0c\u7136\u540e\u5c06\u5176\u4f5c\u4e3aML\u6a21\u578b\u7684\u6570\u636e\u96c6\uff0c\u4e0e\u534a\u7ecf\u9a8c\u63cf\u8ff0\u7b26\u7684\u6027\u80fd\u76f8\u6bd4\uff0c\u9884\u6d4b14190\u79cd\u5364\u5316\u53cc\u9499\u949b\u77ff\u7684\u7a33\u5b9a\u6027\uff0c\u7ed8\u5236\u6df7\u5408\u9499\u949b\u77ff\u7a33\u5b9a\u6027\u7684\u5143\u7d20\u548c\u7ec4\u6210\u56fe\u96c6\u3002<\/p>\n

\u56fe2 \u534a\u7ecf\u9a8c\u63cf\u8ff0\u7b26\u4e0eML\u7684\u62df\u5408\u60c5\u51b5\u6bd4\u8f83<\/strong><\/p>\n

\"\"<\/p>\n

A) DFT\u8ba1\u7b97\u4e0e\u63cf\u8ff0\u7b26-t-\u9884\u6d4b\u5f53\u524d\u7814\u7a76\u7684354\u79cd\u9499\u949b\u77ff\u0394HD<\/sub>\u7684\u76f8\u5173\u6027\uff1b
\n B) DFT\u8ba1\u7b97\u4e0e\u63cf\u8ff0\u7b26-(\u03bc+ t)\u03b7<\/sup>-\u9884\u6d4b\u5f53\u524d\u7814\u7a76\u7684354\u79cd\u9499\u949b\u77ff\u0394HD<\/sub>\u7684\u76f8\u5173\u6027\uff1b
\n C) DFT\u8ba1\u7b97\u4e0e\u57fa\u4e8e(RA<\/sub>\uff0cRB,eff<\/sub>\u548cRX<\/sub>)\u7684\u7279\u5f81ML\u9884\u6d4b\u5f53\u524d\u7814\u7a76\u7684354\u79cd\u9499\u949b\u77ff\u0394HD<\/sub>\u7684\u76f8\u5173\u6027\uff0c\u56fe\u4e2d\u7684\u7ea2\/\u84dd\u70b9\u8868\u793aML\u65b9\u6cd5\u4e2d\u7684\u9a8c\u8bc1(71\u6570\u636e\u96c6)\u548c\u8bad\u7ec3(283\u6570\u636e\u96c6)\u6570\u636e(\u4e0b\u540c)\uff1b
\n D) DFT\u8ba1\u7b97\u4e0e\u57fa\u4e8e(RA<\/sub>\uff0cRB1<\/sub>\uff0cRB2<\/sub>\uff0cRX<\/sub>)\u7684\u7279\u5f81ML\u9884\u6d4b\u5f53\u524d\u7814\u7a76\u7684354\u79cd\u9499\u949b\u77ff\u0394HD<\/sub>\u7684\u76f8\u5173\u6027\u3002<\/p>\n

\u56fe3 DFT\u8ba1\u7b97\u548cML\u9884\u6d4b\u768474\u79cd\u968f\u673a\u9009\u62e9\u7684\u9499\u949b\u77ff\u5206\u89e3\u80fd\u6bd4\u8f83<\/strong><\/p>\n

\"\"<\/p>\n

DFT\u8ba1\u7b97\u548cML\u9884\u6d4b\u768474\u79cd\u968f\u673a\u9009\u62e9\u7684\u9499\u949b\u77ff\u5206\u89e3\u80fd\u6bd4\u8f83\uff0c\u9ed1\u70b9\u662fA2<\/sub>B(I)B(III)X6<\/sub>(A =\u78b1\u91d1\u5c5e\u5143\u7d20)\u3002<\/p>\n

\u56fe4 \u7a00\u571f\u5143\u7d20\u76f8\u5173\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u7684\u53ef\u5408\u6210\u6027\u3001ML\u9884\u6d4b\u7684\u5206\u89e3\u80fd\u4ee5\u53ca\u63cf\u8ff0\u7b26t\u9884\u6d4b\u7684\u6bd4\u8f83<\/strong><\/p>\n

\"\"<\/p>\n

A) \u7a00\u571f\u5143\u7d20\u76f8\u5173\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u7684\u53ef\u5408\u6210\u6027\uff1b
\n B) \u7a00\u571f\u5143\u7d20\u76f8\u5173\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u7684ML\u9884\u6d4b\u7684\u5206\u89e3\u80fd\uff1b
\n C) \u7a00\u571f\u5143\u7d20\u76f8\u5173\u5364\u5316\u7269\u53cc\u9499\u949b\u77ff\u7684\u63cf\u8ff0\u7b26t\u9884\u6d4b\u3002<\/p>\n

\u56fe5 ML\u9884\u6d4b\u7684\u6df7\u5408\u9499\u949b\u77ff\u5206\u89e3\u80fd<\/strong><\/p>\n

\"\"<\/p>\n

A) ML\u9884\u6d4b\u7684\u6df7\u5408\u9499\u949b\u77ffABI3<\/sub>\u7684\u5206\u89e3\u80fd\uff0cx\/y\u8f74\u662fA\/B\u7684\u79bb\u5b50\u534a\u5f84\uff1b
\n B) ML\u9884\u6d4b\u7684\u6df7\u5408\u9499\u949b\u77ffAPbX3<\/sub>\u7684\u5206\u89e3\u80fd\uff0cx\/y\u8f74\u662fA\/X\u7684\u79bb\u5b50\u534a\u5f84\u3002<\/p>\n

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

\n \u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u4e00\u79cd\u7ed3\u5408ML\u548c\u7b2c\u4e00\u6027\u539f\u7406DFT\u8ba1\u7b97\u7684\u7b56\u7565\u6765\u8bbe\u8ba1\u7a33\u5b9a\u7684\u5364\u5316\u7269\u9499\u949b\u77ff\u3002\u4f5c\u8005\u9009\u62e9354\u79cd\u9499\u949b\u77ff\u7684DFT\u7ed3\u679c\u4f5c\u4e3a\u8bad\u7ec3\u96c6\uff0c\u5efa\u7acb\u4e86\u9499\u949b\u77ff\u7a33\u5b9a\u6027\u548c\u7ec4\u6210\u79bb\u5b50\u534a\u5f84\u4e4b\u95f4\u7684ML\u6620\u5c04\uff0c\u5176\u8868\u73b0\u51fa\u6bd4\u6301\u4e45\u5bb9\u5fcd\u56e0\u5b50t\u548c\u6700\u8fd1\u63d0\u51fa\u7684(\u03bc+ t)\u03b7<\/sup>\u63cf\u8ff0\u7b26\u66f4\u597d\u7684\u6027\u80fd\u3002 \u901a\u8fc7\u4e0e\u4e0d\u5728354\u79cdDFT\u8ba1\u7b97\u8303\u56f4\u5185\u7684246\u79cd\u9499\u949b\u77ff\u5b9e\u9a8c\u53ef\u6210\u5f62\u6027\u8fdb\u884c\u6bd4\u8f83\uff0c\u9a8c\u8bc1\u4e86\u8be5ML\u6a21\u578b\u3002ML\u6a21\u578b\u9884\u6d4b\u7684\u7a33\u5b9a\u6027\u8d8b\u52bf\u4e0e\u73b0\u6709\u7684\u5b9e\u9a8c\u6570\u636e\u975e\u5e38\u4e00\u81f4\uff0c\u8868\u660e\u5f53\u524dML\u6a21\u578b\u7684\u666e\u9002\u5316\u6f5c\u529b\u3002ML\u6a21\u578b\u8fd8\u7528\u4e8e\u7ed8\u5236\u6df7\u5408\u9499\u949b\u77ff\u7684\u6574\u4f53\u7a33\u5b9a\u6027\u56fe\u96c6\uff0c\u5e76\u5408\u7406\u5316\u8be5\u9886\u57df\u7684\u5404\u79cd\u5b9e\u9a8c\u7ed3\u679c\u3002\u8be5\u5de5\u4f5c\u8868\u660e\uff0c\u57fa\u4e8eDFT\u8ba1\u7b97\u6570\u636e\u7684ML\u65b9\u6cd5\u53ef\u4e3a\u8c03\u63a7\u5408\u6210\u7a33\u5b9a\u7684\u9499\u949b\u77ff\u63d0\u4f9b\u6307\u5bfc\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aThermodynamic Stability Landscape of Halide Double Perovskites via High-Throughput Computing and Machine Learning<\/a> <\/strong>(Adv. Funct. Mater.<\/strong>, 2019, DOI: 10.1002\/adfm.201807280)<\/p>\n

\u3010\u56e2\u961f\u5728\u8be5\u9886\u57df\u8fd1\u671f\u5de5\u4f5c\u3011<\/strong><\/p>\n

1. Qingde Sun, Wan-Jian Yin*. Thermodynamic stability trend of cubic perovskites<\/strong><\/a>. J. Am. Chem. Soc.<\/strong>, 139, 14905, 2017.
\n 2. Qingde Sun, Jiang Wang, Wan-Jian Yin*, Yanfa Yan*. Bandgap Engineering of Stable Lead-Free Oxide Double Perovskites for Photovoltaics<\/a><\/strong>. Adv. Mater.<\/strong>, 2018, 1705901.
\n 3. Qichen Xu, Zhenzhu Li, Wan-Jian Yin*. Rationalizing perovskite data for machine learning and materials design<\/a><\/strong>. J. Phys. Chem. Lett.<\/strong>, 2018, 9, 6948-6954. (\u8fdb\u884c\u51c6\u786e\u673a\u5668\u5b66\u4e60\u7684\u5148\u51b3\u6761\u4ef6\uff1a\u6784\u5efa\u53ef\u9760\u7684\u9499\u949b\u77ff\u6750\u6599\u6570\u636e\u5e93)
\n 4. Fazel Shojaei, Wan-Jian Yin*. Stability trend of tilted perovskites<\/a><\/strong>. J. Phys. Chem. C.<\/strong>, 2018, 122, 15214-15219.
\n 5. Zhengbao Huo, Su-Huai Wei, Wan-Jian Yin. High-throughput screening of chalcogenide single perovskites by first-principles calculations for photovoltaics<\/strong><\/a>. J. Phys. D.: Appl. Phys.<\/strong>,2018, 51, 474003.
\n 6. Wan-Jian Yin, Baicheng Weng, Jie Ge, Qingde Sun, Zhenzhu Li, Yanfa Yan*. Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics<\/strong><\/a>. Energy Environ. Sci.<\/strong>, 2019,\u00a0 DOI:10.1039\/C8EE01574K.
\n 7. Qingde Sun, Hangyan Chen, Wan-Jian Yin*. Do chalcogenide double perovskites work as solar cell absorbers: A first-principles study<\/strong><\/a>. Chem. Mater.<\/strong>,2019, 31, 244-250.<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8abc940504\u3010\u8096\u6770\u3011\u7f16\u8bd1\u6574\u7406\u3002<\/p>\n

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