全金属负离子团簇Ga42-、 In42-芳香性的磁特征与多重芳香性

运用密度泛函理论的两种方法(B3LYP、B3PW91)与二级微扰方法(MP2),对二价负离子全金属团簇Ga42-、In42-的稳定结构、振动频率与电子总能量作了计算.在此基础上,运用B3LYP与HF两种方法,着重对最稳定的正方形结构的Ga42-、In42-团簇的两种磁性质:各向异性磁化率与核独立化学位移进行了研究.计算结果表明,正方形结构Ga42-、In42-团簇具有很强的芳香性.接着对它们进行细致的分子轨道结构分析,揭示了正方形结构Ga42-、In42-团簇具有多重芳香性,一个非局域π分子轨道与两个非局域σ分子轨道对此两种金属团簇的芳香性都起了重要作用.     

氮气氛中高温退火对ZnO薄膜发光性质的影响

以二乙基锌和水汽分别作为锌源和氧源,用LP-MOCVD方法在p型Si(100)衬底上生长了单一取向的ZnO薄膜。对得到的样品在氮气气氛中进行高温热处理,退火温度分别为900,1000,1100℃。利用室温PL谱、XRD、AFM、XPS等方法对样品的性质进行了研究。研究表明:(1)随着退火温度的升高,样品的结晶性质也逐渐提高,从表面形貌观察到晶粒尺寸逐渐增大;(2)当退火温度从900℃升高至1000℃时,样品的光致发光谱中可见光波段的发光强度有所减弱,而紫外波段的发光强度明显增强;当退火温度升高至1100℃时,可见光波段的发光几乎完全被抑制,而紫外波段的发光强度急剧增强。分析认为,高温退火改善晶体结晶质量的同时调制了样品的Zn/O比,氮气气氛下的热处理使得样品内的氧原子逸出,来自受主缺陷OZn的可见发射随温度升高逐渐减弱,而当退火温度达到1000℃以上时样品成为富锌状态,此时与施主缺陷Zni有关的紫外发射急剧增强。     

Effect of High Temperature Annealing on Conduction-Type ZnO Films Prepared by Direct-Current Magnetron Sputtering

We experimentally find that the ZnO thin films deposited by dc-magnetron sputtering have different conduction types after annealing at high temperature in different ambient. Hall measurements show that ZnO films annealed at 1100℃ in N2 and in 02 ambient become n-type and p-type, respectiveIy. This is due to the generation of different intrinsic defects by annealing in different ambient. X-ray photoelectron spectroscopy and photolumineseence measurements indicate that zinc interstitial becomes a main defects after annealing at 1100℃ in N2 ambient, and these defects play an important role for n-type conductivity of ZnO. While the ZnO films annealed at 1100℃ in O2 ambient, the oxygen antisite contributes ZnO films to p-type.     

CVD法制备ZnO薄膜生长取向和表面形貌

利用具有特定温度梯度的CVD设备,以锌粉和氧气为原料,在Si(100)衬底上制备了ZnO薄膜。研究发现,锌粉中加入某些氯化物后可以改变ZnO薄膜的生长取向。用FESEM观察ZnO薄膜的表面形貌,发现Zn和氯化物的量比为1∶1时,生长的ZnO薄膜表面晶粒呈菱形或三角形({101}面),当二者的量比为10∶1时薄膜表面晶粒呈六棱台形({001}面)。XRD分析结果证实,前者只观察到(101)和(202)衍射峰,而后者出现(002)衍射峰且其强度大于(101)衍射峰。改变衬底或温度后得到的结果相同。因此,作者认为氯化物改变薄膜生长取向的现象与衬底和生长温度无关,添加的氯化物起到降低ZnO{101}面表面能的作用,随着氯化物浓度的增加,薄膜从沿[001]方向生长逐渐转向沿[101]方向生长。     

Ultraviolet Luminescence Depending on Zn Interstitial in ZnO Polycrystalline Films

The ultraviolet emission line at 3.315eV is observed at 8K in ZnO polycrystalline films and investigated by temperature-dependent photolumineseence spectra and cathodoluminescence spatial image. The relative intensity of 3.315 eV emission line depends strongly on growth and annealing conditions. The cathodoluminescence image shows that the 3.315 eV emission localizes on the surface and ridge of ZnO grain. These results suggest that the 3.315 eV emission attributes to Zn interstitials at the grain surface and ridge. This emission is stable in the range from 8 K to 300 K and contributes to the room temperature ultraviolet band.