First‐principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets
First‐principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets
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DOI：
10.1002/jcc.21902
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发表时间：
2011-11
影响因子：
3
通讯作者：
Chang-wen Zhang;F. Zheng
中科院分区：
文献类型：
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作者：
Chang-wen Zhang;F. Zheng
基于第一性原理计算，研究了完全氢化和半氢化AlN纳米片（NS）的几何、电子和磁性以及相对稳定性.结果表明，与以极性（0001）表面终止的裸露石墨状AlN NS不同，氢化构型保持了初始的纤锌矿结构。根据表面氢化和AlN纳米结构的厚度，三种磁性配置，即半导体，半金属和金属状态，都被观察到。形成能分析表明，对于n = 1的构型，氢原子吸附在Al位的顶部是最稳定的结构，而对于其他构型（n > 2），AlN-nH结构在能量上更有利。研究结果表明，在不同的Al和N位上氢化可能是一种有效的方法来调节它们的电子和磁性，以实现在电子学和自旋电子学领域的潜在应用。© 2011 Wiley Periodicals，Inc. J Comput Chem，2011年
Based on first‐principles calculations, the geometric, electronic, and magnetic properties as well as the relative stability of the fully hydrogenated and semihydrogenated AlN nanosheets (NSs) have been investigated. The results show that different with the bare graphite‐like AlN NSs terminating with polar (0001) surfaces, the hydrogenated configurations preserve the initial wurtzite structure. Depending on surface hydrogenation and the thickness of AlN NSs, three magnetic configurations, that is, semiconductor, half metal, and metal states, are all observed. Analysis of formation energies indicates that, for the configuration n = 1, the hydrogen atoms adsorb on the top of Al sites is the most stable structure, while for the other configurations (n > 2), AlN‐nH structure is more favorable energetically. The results indicated that hydrogenation on different Al and N sites might be an efficient route to tune their electronic and magnetic properties to realize potential applications in the fields of electronics and spintronics. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011