Electronic Band Gap Reduction in Manganese Carbodiimide: MnNCN
Electronic Band Gap Reduction in Manganese Carbodiimide: MnNCN
复制标题
DOI：
10.1021/jp4000768
复制
发表时间：
2013-06
影响因子：
3.7
通讯作者：
T. Boyko;R. Green;R. Dronskowski;A. Moewes
中科院分区：
文献类型：
--
作者：
T. Boyko;R. Green;R. Dronskowski;A. Moewes
新合成的碳二亚胺锰是反铁磁性的，呈绿色，光学透明。MnNCN的电子性质相对未被研究;确定电子带隙和理解O2-→ NCN 2-取代的影响对于将这种材料用于实际应用非常重要。我们提出了高分辨率的测量MnNCN的电子态的局部密度，并将它们与使用详细的密度泛函理论计算模拟的光谱进行比较。我们进一步表明，MnNCN具有比MnO更大的共价键合程度，并且具有减小的电荷转移型间接电子带隙3.40 ± 0.20 eV。然而，这种带隙减小的机制尚不清楚，需要进一步研究。总之，MnNCN是一种宽带隙反铁磁半导体，适用于目前使用MnO但需要较小电子带隙的应用。
The newly synthesized manganese carbodiimide is antiferromagnetic, green in color, and optically transparent. The electronic properties of MnNCN are relatively unstudied; determining the electronic band gap and understanding the effects of the O2–→ NCN2– substitution is extremely important to use this material for practical applications. We present high-resolution measurements of the local density of electronic states of MnNCN and compare them to spectra simulated using detailed density functional theory calculations. We further show that MnNCN has a larger degree of covalent bonding than MnO and has a reduced indirect electronic band gap of 3.40 ± 0.20 eV of the charge-transfer type. However, the mechanism for this band gap reduction is not clear and requires further study. In conclusion, MnNCN is a wide band gap, antiferromagnetic semiconductor suitable for applications that currently use MnO but require a smaller electronic band gap.