First-principle study on the effect of high Li-2N co-doping on the conductivity of ZnO

Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly Li-2N co-doped supercells of Zn_0.9375Li_0.0625O_0.875N_0.125 and Zn_0.9167Li_0.0833O_0.8333N_0.1667 were constructed, and the geometry optimization for the three models was carried out. The total density of states (TDOS) and the band structures (BS) were also calculated. The calculation results showed that in the range of high doping concentration, when the co-doping concentration is more than a certain value, the conductivity decreased with the increase of co-doping concentration of Li-2N in ZnO, which agrees with the change trend of the experimental results.     

Structural, elastic and electronic properties of a new ternary-layered Ti2SiN

The structural, elastic and electronic properties of Ti₂SiN were studied by first-principle calculations. The calculated bond lengths of Ti-Si and Ti-C are 2.65 and 2.09 Å, respectively. The results show Ti₂SiN is mechanically stable, and its bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio μ and anisotropy factor A are determined to be 182 GPa, 118 GPa, 291 GPa, 0.233 and 1.57, respectively. The calculated electronic structure indicates that Ti₂SiN is anisotropic and conductive.     

MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations

The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases.In this paper the performance of MgO-decorated carbon nanotubes for CO 2 adsorption is investigated through first principles calculations.The results show that the MgO-decorated carbon nanotubes can adsorb CO 2 well and are relatively insensitive to O 2 and N 2 at the same time.The binding energy arrives at 1.18 eV for the single-MgO-decorated carbon nanotube adsorbing one CO 2 molecule,while the corresponding values for O 2 and N 2 are 0.55 eV and 0.06 eV,respectively.In addition,multi-molecule adsorption is also proved to be very satisfactory.These results indicate that MgO-decorated carbon nanotubes have great potential applications in industrial and environmental processes.     

O2在Mo(001)表面吸附的第一原理研究

采用第一原理方法计算了O2分子在 Mo(001) 表面的吸附,得到了吸附构型的各种参数,并且计算了O2分子在 Mo(001) 表面4个位置（顶位,桥位,穴位垂直,穴位平行）吸附后的能量,结果表明在顶位吸附能最高。通过对O2分子在 Mo(001) 表面吸附的原子轨道电荷分布与态密度图的分析可以看出在吸附过程中主要是O原子的2p轨道电子与钼的4s和4d轨道电子的相互作用。     

锐钛矿(TiO2)半导体的氧空位浓度对导电性能影响的第一性原理计算

基于低温重氧空位锐钛矿半导体的态密度计算,在同等条件下研究取不同大小模型的锐钛矿做适量浓度的氧空位存在,分别对进入导带的相对平均电子数和氧空位类杂质的散射迁移率进行计算,之后对电导率进行类比,发现锐钛矿半导体的导电性能对适量浓度低的氧空位有利可行得到了证明.同时,低温重氧空位的条件下,锐钛矿半导体的电导率不仅与氧空位浓度有关,而且和进入导带的平均电子数有关,和氧空位散射的电子迁移率有关的正确结论. 关键词： 锐钛矿半导体 氧空位浓度 电导率 第一性原理计算     

Band structure of silicon and germanium thin films based on first principles

In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory(DFT) with the generalized gradient approximation(GGA) are carried out to investigate the energy band gap structure on silicon(Si) and germanium(Ge) nanofilms. Simulation results show that the band gaps in Si(100) and Ge(111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and7.25 nm respectively, but the band gaps of Si(111) and Ge(110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si(110) and Ge(100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si~((1-x)/2)Ge~xSi~((1-x)/2)sandwich structure become the direct-gap structure in a certain area whether(111) or(100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.     

二维相关光谱的猪肉TVB-N特征变量优选研究

为了探讨利用二维相关可见/近红外光谱法优选猪肉挥发性盐基氮(TVB-N)特征变量的可行性,以贮藏时间为外扰,研究了不同新鲜程度猪肉样本的二维相关光谱特性。首先,获取56个猪肉样本在贮藏1～14 d的400~1 000 nm范围的可见/近红外反射光谱,经过标准正态变量变换(SNV)处理后,基于全波段光谱建立TVB-N的偏最小二乘回归(PLSR)模型。然后,依据TVB-N实测值,从中挑选出10个具有一定浓度梯度的样本(贮藏时间分别为0,36,72,108,144,180,216,252,288和324 h),利用一阶导数对光谱进行预处理后,根据不同样本之间的光谱差异,选取7个波段用于二维相关光谱解析。分析各个波段的二维相关同步谱和自相关谱,从7个波段范围内共选取23个变量作为不同贮藏时间下与TVB-N相关的敏感波长,并建立简化的PLSR模型。相较于全波段光谱数据所建模型,模型效果有所改善,预测集决定系数R2_p由0.792 1上升至0.865 8,误差从3.658 2 mg·(100 g)-1下降至3.246 0 mg·(100 g)-1。表明基于二维相关光谱对猪肉TVB-N特征变量进行优选的思路是可行的,该方法能够从全光谱数据中筛选出与目标物质相关的敏感变量,这也为近红外光谱特征波长选择提供了一个新的方法。     

基于第一性原理的新型非线性光学晶体探索

非线性光学晶体能对常见波段的激光进行频率转换,从而获得宽波段、可调谐的激光光源.此类光电功能材料在军事和民用领域具有重要的战略价值和应用价值.经过30多年的发展,应用于可见光及邻近波段的非线性光学晶体技术已经基本成熟,但深紫外和中远红外波段的非线性光学晶体技术的发展仍存在诸多不足,还需要在这些波段进行新型优质的非线性光学晶体探索.近年来,为了改变传统低效的"炒菜式"实验探索,加快新材料研发速度,基于密度泛函理论的第一性原理计算方法在新型非线性光学晶体探索中得到了广泛的应用.本文总结了近几年深紫外和中红外波段非线性光学晶体的新进展,通过介绍几种新型非线性光学晶体材料的研发过程,突出了第一性原理计算在新材料探索过程中起到的关键作用;探讨了非线性光学晶体研发的研究难点与趋势,以及第一性原理方法在未来新材料探索中的重点攻关方向.