Photoinduced generation of electron anions in H-doped nanoporous oxide 12CaO∙7Al2O3: Toward an optically controlled formation of electrides
Photoinduced generation of electron anions in H-doped nanoporous oxide 12CaO∙7Al2O3: Toward an optically controlled formation of electrides
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DOI：
10.1063/1.1871359
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发表时间：
2005-02
影响因子：
4
通讯作者：
P. Sushko;A. Shluger;K. Hayashi;M. Hirano;H. Hosono
中科院分区：
文献类型：
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作者：
P. Sushko;A. Shluger;K. Hayashi;M. Hirano;H. Hosono
通过对H掺杂的12CaO∙7Al_2O_3(C_(12)A_(7：H))的基态和光激发态的详细从头计算，我们认为在这个绝缘体系中可以光学地产生稳定的高电导率区域。C12A7：H中的每个H-−离子在3.8eV-4.5eV的光照射下可以产生多达两个电子和一个质子，它们与晶格网络结合并形成OH−。在这个体系中，可移动电子扮演着阴离子的角色。它们通过极化子跳跃在C12A7晶格的亚纳米笼子上移动。加热到300°C时，绝缘状态可逆恢复。
We suggest, on the basis of detailed ab initio calculations of both ground and photoexcited states of H-doped 12CaO∙7Al2O3 (C12A7:H), that stable high-conductivity regions can be optically generated in this insulating system. Each H− ion in C12A7:H can, under photoirradiation at 3.8–4.5 eV, produce up to two electrons and a proton that binds to the lattice network and forms OH−. Mobile electrons play a role of anions in this system. They move over subnanosized cages of the C12A7 lattice via polaron hopping. The insulating state is reversibly restored upon heating to 300 °C.