Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide
Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide
复制标题
氧化铟锡电子结构的紧束缚量子化学计算
DOI：
10.1143/jjap.44.2806
复制
发表时间：
2005
影响因子：
1.5
通讯作者：
A. Miyamoto
中科院分区：
文献类型：
--
作者：
C. Lv;Xiaojing Wang;Agalya Govindasamy;H. Tsuboi;M. Koyama;M. Kubo;H. Ookawa;A. Miyamoto
我们报告了使用我们原创的紧束缚量子化学计算程序“Colors”对氧化铟（In2O3）和氧化铟锡（ITO）的电子结构进行的理论研究，该程序比传统的第一性原理量子化学计算方法快5，000倍以上。计算的In2O3的带隙与实验结果吻合较好，虽然传统的第一性原理计算得到的值不到实验值的一半。用紧束缚方法计算的In2O3的电子结构与第一性原理计算的结果一致。此外，锡原子掺杂到In2O3中增加了带隙，这也与实验趋势很好地一致。因此，我们证实，我们的紧束缚量子化学计算方法是非常有效的调查和预测的电子结构的In2O3和ITO晶体的高精度和可靠性，尽管它的高计算速度。
We report a theoretical study on the electronic structures of indium oxide (In2O3) and indium tin oxide (ITO) carried out using our original tight-binding quantum chemical calculation program “Colors”, which is over 5,000 times faster than the conventional first-principles quantum chemical calculation method. The calculated band gap of In2O3 is in good agreement with the experimental results, although the value obtained by conventional first-principles calculation is less than half the experimental one. The electronic structures of In2O3 calculated by our tight-binding method are consistent with those obtained by first-principles calculations. Furthermore, the doping of tin atoms into In2O3 increased the band gap, which is also in good agreement with the experimental tendency. Hence, we confirmed that our tight-binding quantum chemical calculation method was very effective for investigation and predicting the electronic structures of In2O3 and ITO crystals with high accuracy and reliability in spite of its high calculation speed.
福本正宏：薄底薄膜。
DOI：
--
发表时间：
--
期刊：
影响因子：
--
作者：
通讯作者：
--