The stability and electronic structures of AIN nanowires with and without N-vacancy are investigated using firstprinciples calculations. We find that there is an inverse correlation between formation energy and diamet...The stability and electronic structures of AIN nanowires with and without N-vacancy are investigated using firstprinciples calculations. We find that there is an inverse correlation between formation energy and diameter in ideal AlN nanowires. After calculating the formation energies of N-vacancy at different sites in AlN nanowires with different diameters, we find that the N-vacancy prefers to stay at the surface of the nanowires and it is easier to fabricate them under Al-rich conditions. Through studying the electronic properties of AlN nanowires with N-vacancies, we further find that there are two isolated bands in the deep part of the band gap, one of them is fully occupied and the other is half occupied. The charge density indicates that the half-fully occupied band arises from the Al at the surface, and this atom becomes an active centre.展开更多
This paper reports that nanoporous AlN particles are synthesized from solid-state metathesis reactions using AlCl3 and Mg3N2 as reactants.The samples are characterized by x-ray diffraction （XRD）,transmission electro...This paper reports that nanoporous AlN particles are synthesized from solid-state metathesis reactions using AlCl3 and Mg3N2 as reactants.The samples are characterized by x-ray diffraction （XRD）,transmission electron microscopy （TEM）,selected area electron diffraction, high-resolution transmission electron microscopy （HRTEM）,ultraviolet-visible （UV-vis） absorption spectroscopy and Raman spectroscopy.The results show that samples with walls 10 nm in thickness and pores between 10 nm and 100 nm in diameter were produced successfully from these reactions,and their band gap and vibration modes agree with those of AlN bulk crystal.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11074200 and 61176079)the Natural Science Fund of Shaanxi Province,China (Grant No. 2009JM1005)
文摘The stability and electronic structures of AIN nanowires with and without N-vacancy are investigated using firstprinciples calculations. We find that there is an inverse correlation between formation energy and diameter in ideal AlN nanowires. After calculating the formation energies of N-vacancy at different sites in AlN nanowires with different diameters, we find that the N-vacancy prefers to stay at the surface of the nanowires and it is easier to fabricate them under Al-rich conditions. Through studying the electronic properties of AlN nanowires with N-vacancies, we further find that there are two isolated bands in the deep part of the band gap, one of them is fully occupied and the other is half occupied. The charge density indicates that the half-fully occupied band arises from the Al at the surface, and this atom becomes an active centre.
基金Project supported by the Research Project of Shanxi Provincial Department of Education for Science and Technology of China(Grant No 08JK401)the Basic Research Project of Shanxi Province of China for Natural Science (Grant No SJ08-ZT04)
文摘This paper reports that nanoporous AlN particles are synthesized from solid-state metathesis reactions using AlCl3 and Mg3N2 as reactants.The samples are characterized by x-ray diffraction （XRD）,transmission electron microscopy （TEM）,selected area electron diffraction, high-resolution transmission electron microscopy （HRTEM）,ultraviolet-visible （UV-vis） absorption spectroscopy and Raman spectroscopy.The results show that samples with walls 10 nm in thickness and pores between 10 nm and 100 nm in diameter were produced successfully from these reactions,and their band gap and vibration modes agree with those of AlN bulk crystal.
