{"id":215572,"date":"2021-01-05T06:30:10","date_gmt":"2021-01-04T22:30:10","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=215572"},"modified":"2021-01-04T15:41:29","modified_gmt":"2021-01-04T07:41:29","slug":"%e5%be%b7%e5%b7%9e%e5%a4%a7%e5%ad%a6%e8%be%be%e6%8b%89%e6%96%af%e5%88%86%e6%a0%a1-chemistry-of-materials-%e9%ab%98%e8%bf%81%e7%a7%bb%e7%8e%87%e9%ab%98%e7%9b%b8%e7%a8%b3%e5%ae%9a%e6%80%a7p","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=215572","title":{"rendered":"\u5fb7\u5dde\u5927\u5b66\u8fbe\u62c9\u65af\u5206\u6821 Chemistry\u00a0of\u00a0Materials: \u9ad8\u8fc1\u79fb\u7387\u9ad8\u76f8\u7a33\u5b9a\u6027p\u578b\u91d1\u5c5e\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u8bbe\u8ba1"},"content":{"rendered":"

\u3010\u7814\u7a76\u80cc\u666f\u3011<\/strong><\/p>\n

\u91d1\u5c5e\u6c27\u5316\u7269\u8fd9\u4e00\u7c7b\u534a\u5bfc\u4f53\u88ab\u7528\u4f5c\u900f\u660e\u5bfc\u7535\u7535\u6781\u800c\u5e7f\u6cdb\u5e94\u7528\u4e8e\u5149\u7535\u548c\u663e\u793a\u5668\u4ef6\u4e2d\u3002\u5e38\u89c1\u7684\u7531\u91d1\u5c5e\u6c27\u5316\u7269\u5f62\u6210\u7684\u534a\u5bfc\u4f53\u6709TiO2<\/sub>\uff0cSnO2<\/sub>\u548cIn2<\/sub>O3<\/sub>\u3002\u4e00\u4e2a\u660e\u663e\u7684\u7f3a\u70b9\u662f\uff0c\u7531\u4e8e\u5728\u91d1\u5c5e\u6c27\u5316\u7269\u4e2d\u7a7a\u7a74\u8fc1\u79fb\u7387\u901a\u5e38\u8fdc\u8fdc\u4f4e\u4e8e\u7535\u5b50\u8fc1\u79fb\u7387\uff0c\u8fd9\u4e9b\u91d1\u5c5e\u6c27\u5316\u7269\u53ea\u80fdn\u578b\u5bfc\u7535\u3002\u7814\u7a76\u5177\u6709\u9ad8\u7a7a\u7a74\u8fc1\u79fb\u7387\u7684p\u578b\u6c27\u5316\u7269\u5bf9\u4e8e\u53d1\u5c55CMOS\u5de5\u827a\u5177\u6709\u5341\u5206\u91cd\u8981\u7684\u610f\u4e49\u3002\u76ee\u524d\u88ab\u5e7f\u6cdb\u7814\u7a76\u7684p\u578b\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u6709SnO\uff0cNiO\uff0cCu2<\/sub>O\uff0cPdO\u7b49\u7b49\uff0c\u8fd9\u4e9b\u6c27\u5316\u7269\u7684\u4ef7\u5e26\u9876\u56e0\u4e3a\u6709\u91d1\u5c5e\u539f\u5b50\u8f68\u9053\u548c\u6c27\u539f\u5b50\u7684p\u8f68\u9053\u6742\u5316\u4f7f\u5f97\u4ef7\u5e26\u9876\u80fd\u5e26\u8272\u6563\u589e\u5f3a\uff0c\u56e0\u800c\u7a7a\u7a74\u6709\u6548\u8d28\u91cf\u6bd4\u8f83\u5c0f\uff0c\u8fc1\u79fb\u7387\u6bd4\u8f83\u5927\u3002\u7136\u800c\u8fd9\u4e9b\u4e8c\u5143\u6c27\u5316\u7269\u7684\u7981\u5e26\u5bbd\u5ea6\u90fd\u6bd4\u8f83\u5c0f\u4e0d\u592a\u9002\u5408\u4f5c\u900f\u660e\u7535\u6781\u6216\u8005\u903b\u8f91\u63a7\u5236\u6676\u4f53\u7ba1\uff0c\u800c\u4e14\u8fd9\u4e9bp\u578b\u6c27\u5316\u7269\u4e2d\u91d1\u5c5e\u4ef7\u6001\u8f83\u4f4e\u5bb9\u6613\u88ab\u8fdb\u4e00\u6b65\u6c27\u5316\uff0c\u9020\u6210\u6750\u6599\u7684\u4e0d\u7a33\u5b9a\u3002\u8fdb\u4e00\u6b65\u7814\u7a76\u5e76\u8bbe\u8ba1\u5177\u6709\u9ad8\u8fc1\u79fb\u7387\u9ad8\u76f8\u7a33\u5b9a\u6027\u7684p\u578b\u6c27\u5316\u7269\u5bf9\u4e8e\u53d1\u5c55\u9ad8\u6027\u80fd\u7684\u91d1\u5c5e\u6c27\u5316\u7269\u5177\u6709\u5341\u5206\u91cd\u8981\u7684\u610f\u4e49\u3002<\/p>\n

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

\u5bf9\u6b64\uff0c\u5fb7\u5dde\u5927\u5b66\u8fbe\u62c9\u65af\u5206\u6821KJ\u00a0Cho\u8bfe\u9898\u7ec4\u63d0\u51fa\u4e86\u901a\u8fc7\u5f15\u5165\u7b2c\u4e09\u79cd\u5143\u7d20\u5230\u4e8c\u5143\u91d1\u5c5e\u6c27\u5316\u7269\u7684\u65b9\u6cd5\u6765\u6539\u5584p\u578b\u6c27\u5316\u7269\u7981\u5e26\u5bbd\u5ea6\u5c0f\u76f8\u7a33\u5b9a\u6027\u5f31\u7684\u7f3a\u70b9\u3002\u4ed6\u4eec\u63d0\u51fa\u4e86\u4e00\u4e2a\u5316\u5b66\u5f0f\u901a\u5f0f\uff1aM-O-X\uff0c\u5176\u4e2dM\u662fSn2+<\/sup>\uff0cNi2+<\/sup>\uff0cCu1+<\/sup>\uff0cPd2+<\/sup>\u7b49\u8fd9\u4e9b\u5904\u4e8e\u76f8\u5bf9\u8fd8\u539f\u6001\u7684\u91d1\u5c5e\uff0c\u662f\u4ea7\u751f\u4f4e\u7a7a\u7a74\u6709\u6548\u8d28\u91cf\u9ad8\u7a7a\u7a74\u8fc1\u79fb\u7387\u7684\u539f\u56e0\uff0c\u800cX\u5219\u662f\u7b2c\u4e09\u79cd\u5143\u7d20\u7528\u6765\u8c03\u8282\u7981\u5e26\u5bbd\u5ea6\u548c\u76f8\u7a33\u5b9a\u6027\u3002\u5728\u8fd9\u4e2a\u5de5\u4f5c\u4e2d\u4ed6\u4eec\u4ee5SnO\u4e3a\u4f8b\uff0c\u63a2\u7a76\u4e86\u901a\u8fc7\u5f15\u5165\u7b2c\u4e09\u79cd\u5143\u7d20X\u5f62\u6210Sn-O-X\u4e09\u5143\u5316\u5408\u7269\u6765\u589e\u5927\u4e8c\u5143\u5316\u5408\u7269SnO\u7981\u5e26\u5bbd\u5ea6\u548cSn2+<\/sup>\u7684\u76f8\u7a33\u5b9a\u6027\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cFirst Principles Design of High Hole Mobility p-Type Sn\u2013O\u2013X Ternary Oxides: Valence Orbital Engineering of Sn2+<\/sup>\u00a0in Sn2+<\/sup>\u2013O\u2013X by Selection of Appropriate Elements X\u201d\u4e3a\u9898\u53d1\u8868\u5728Chemistry of Materials\u4e0a\u3002<\/p>\n

\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n

\u56fe\u4e00\u3001\u7b5b\u9009\u9ad8\u8fc1\u79fb\u7387\u9ad8\u76f8\u7a33\u5b9a\u6027p\u578b\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u6d41\u7a0b<\/p>\n

\"\"<\/p>\n

Figure 1<\/b><\/strong>\u00a0Illustration of materials screening procedure for high-mobility and thermodynamically stable p<\/i><\/em>-type oxides.<\/p>\n

\u8868\u4e00\u3001\u57fa\u4e8eSn2+<\/sup>\u7684\u9ad8\u8fc1\u79fb\u7387\u9ad8\u76f8\u7a33\u5b9a\u6027p\u578b\u6c27\u5316\u7269\u534a\u5bfc\u4f53<\/p>\n

\"\"<\/p>\n

\u56fe\u4e8c\u3001p\u578b\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u5316\u5b66\u52bf\u76f8\u56fe<\/p>\n

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

Figure 2 <\/b><\/strong>Phase stability diagrams of the most promising Sn-O-X<\/i><\/em>\u00a0compounds calculated from first principles\u00a0<\/b><\/strong>in terms of Sn-X<\/i><\/em>\u00a0chemical potential maps. The panels refer to (a) K-Sn-O, (b) Rb-Sn-O, (c) P-Sn-O, (d) Ti-Sn-O, (e) Ta-Sn-O, (f) Cs-Sn-O, (g) Na-Sn-O, (h) Ge-Sn-O, and (i) B-Sn-O. The green region of Sn and X<\/i><\/em>\u00a0chemical potentials indicates where the identified p<\/i><\/em>-type Sn-O-X<\/i><\/em>\u00a0compound phase is thermodynamically stable. The inserts to subfigures (g)-(i) show the zoomed-in stability areas of Sn2+<\/sup>-O-X<\/i><\/em>\u00a0ternary compounds. current phase diagram calculations.<\/p>\n

\u56fe\u4e09\u3001p\u578b\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u5176\u5f62\u6210\u80fd\u4e0eSnO\u542b\u91cf\u7684\u5173\u7cfb<\/p>\n

\"\"<\/p>\n

Figure 3 <\/b><\/strong>Calculated stabilization energy\u00a0<\/b><\/strong>\u03b4E<\/i><\/em>‘<\/i><\/em>\u00a0<\/i><\/em>of a Sn2+<\/sup>-O-X<\/i><\/em>\u00a0compound versus the SnO mole fraction in that Sn2+<\/sup>-O-X<\/i><\/em>\u00a0compound. For a given phase P<\/i><\/em>, its \u03b4E<\/i><\/em>‘<\/i><\/em>\u00a0is calculated as\u00a0<\/i><\/em>the energy distance from the phase P<\/i><\/em>\u00a0to the convex hull surface calculated without P<\/i><\/em>.\u00a0For the same X<\/i><\/em>, Sn2+<\/sup>-O-X<\/i><\/em>\u00a0with a higher SnO content generally possesses a more positive \u03b4E <\/i><\/em>and lower phase stability.<\/p>\n

\u3010\u7ed3\u8bba\u5c55\u671b\u3011<\/strong><\/p>\n

\u901a\u8fc7\u5f15\u5165\u7b2c\u4e09\u79cd\u5143\u7d20\u5230\u4e8c\u5143\u91d1\u5c5e\u6c27\u5316\u7269\u53ef\u4ee5\u6765\u6539\u5584p\u578b\u6c27\u5316\u7269\u7981\u5e26\u5bbd\u5ea6\u5c0f\u76f8\u7a33\u5b9a\u6027\u5f31\u7684\u7f3a\u70b9\u3002\u8fd9\u4e2a\u65b9\u6cd5\u6210\u529f\u7684\u7b5b\u9009\u51fa\u4e86\u57fa\u4e8eSn2+<\/sup>\u7684\u9ad8\u7a7a\u7a74\u8fc1\u79fb\u7387\u9ad8\u76f8\u7a33\u5b9a\u6027\u7684\u4e09\u5143\u5316\u5408\u7269: K2<\/sub>Sn2<\/sub>O3<\/sub>, Rb2<\/sub>Sn2<\/sub>O3<\/sub>, TiSnO3<\/sub>, Ta2<\/sub>SnO6<\/sub>, \u548cSn5<\/sub>(PO5<\/sub>)2<\/sub>\u3002\u8fd9\u4e2a\u65b9\u6cd5\u8fd8\u80fd\u63a8\u5e7f\u5230\u5176\u4ed6p\u578b\u91d1\u5c5e\u6c27\u5316\u7269\u4e2d\u5e76\u4e14\u5f15\u51fa\u4e86\u4e00\u4e2a\u66f4\u5e7f\u7684\u6982\u5ff5\uff1aM-O-X\uff0c\u5176\u4e2dM\u662fSn2+<\/sup>\uff0cNi2+<\/sup>\uff0cCu1+<\/sup>\uff0cPd2+<\/sup>\u7b49\u8fd9\u4e9b\u5904\u4e8e\u76f8\u5bf9\u8fd8\u539f\u6001\u7684\u91d1\u5c5e\uff0c\u662f\u4ea7\u751f\u4f4e\u7a7a\u7a74\u6709\u6548\u8d28\u91cf\u9ad8\u7a7a\u7a74\u8fc1\u79fb\u7387\u7684\u539f\u56e0\uff0c\u800cX\u5219\u662f\u7b2c\u4e09\u79cd\u5143\u7d20\u7528\u6765\u8c03\u8282\u7981\u5e26\u5bbd\u5ea6\u548c\u76f8\u7a33\u5b9a\u6027\u3002\u8fd9\u4e2a\u6982\u5ff5\u5e94\u7528\u5230\u5176\u4ed6p\u578b\u91d1\u5c5e\u6c27\u5316\u7269\u4e2d\u4f1a\u8bbe\u8ba1\u51fa\u66f4\u9ad8\u6027\u80fd\u7684p\u578b\u91d1\u5c5e\u6c27\u5316\u7269\u534a\u5bfc\u4f53\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aFirst Principles Design of High Hole Mobility p-Type Sn\u2013O\u2013X Ternary Oxides: Valence Orbital Engineering of Sn2+<\/sup>\u00a0in Sn2+<\/sup>\u2013O\u2013X by Selection of Appropriate Elements X (Chemistry of Materials, 2020, DOI:\u00a010.1021\/acs.chemmater.0c03495)<\/p>\n

\u672c\u6587\u7531\u4f5c\u8005\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

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