Electronic and optical properties of Sr3X2 (X=N,P, As,Sb and Bi) compounds: first principles study

ABSTRACT

Direct bandgap semiconductors are very essential to fulfil the demand for the advancement in optoelectronic devices. Therefore it is important to predict new potential candidates having such unique features. In current work, Sr₃X₂ (X=N, P, As, Sb and Bi) compounds have been reported for the first time by well trusted FP-APW+lo method. For the better prediction of the energy band gap, mBJ is used alongwith routine generalised gradient approximation (GGA). The results show small and direct energy band gaps at Γ-Γ symmetry points with magnitude in the range from 0.62?eV (Sr₃P₂) to zero energy band gap (Sr₃Bi₂). In partial density of state Sr-d state and X-p state are contributed in the band structure. The compounds show mostly covalent bonding nature. The frequecy dependent optical properties in the linear optical range are also investigated.     

Influence of solvent on solution processed Cu2ZnSnS4 nanocrystals and annealing induced changes in the optical,structural properties of CZTS film

The well-known quaternary Cu₂ZnSnS₄ (CZTS) chalcogenide thin films are playing an important role in modern technology. The CZTS nanocrystal were successfully prepared by solution method using water, ethylene glycol and ethylenediamine as different solvent. The pure phase material was used for thin film coating by thermal evaporation method. The prepared CZTS thin films were characterized by XRD, Raman spectroscopy, FESEM, XPS and FT-IR spectroscopy. The XRD and Raman spectroscopy analysis revealed the formation of polycrystalline CZTS thin film with tetragonal crystal structure after annealing at 450 ^°C. The oxidation state of the annealed film was studied by XPS. A direct band gap about 1.36 eV was estimated for the film from FT-IR studies, which is nearly close to the optimum value of band gap energy of CZTS materials for best solar cell efficiency. The CZTS annealed thin films are more suitable for using as a p-type absorber layer in a low-cost solar cell.     

Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

激光分子束外延方法生长的ZnO薄膜的发光特性

研究了不同温度和不同光激发强度下激光分子束外延方法生长的ZnO薄膜样品的发光性能,发现YAG脉冲激光激发,强度超过一定值时会在长波方向上出现一个新的发光峰,此峰可能起源于电子-空穴的复合。室温下氙灯激发的光谱中可以看到峰值位于381nm的近带边紫外发射峰和位于450nm的强的蓝绿带发射,根据光致发光激发光谱的特征给出了一个简单的蓝光发射模型。对比YAG脉冲激光激发和氙灯激发得到的实验光谱,我们认为不同的光谱特征和样品发光的激发机制有关,紫外峰发射需激发强度超过一定值才能观察到,而蓝带发射则在一定的激发强度下迅速饱和。     

介质折射率对一维三元光子晶体带隙的影响

利用光学传输矩阵法,数值模拟了一维二元、三元光子晶体的带隙结构,得出:三元光子晶体的主带隙略宽于二元光子晶体的主带隙;三元光子晶体的主带隙主要取决于最高折射率的介质和最低折射率的介质,而与居于两者之间的介质关系不大,并作出了相应的关系曲线。最后推导了三元光子晶体的色散关系。     

氦原子与非对称替代氢分子碰撞(E=0.3eV)角分布计算

用密耦方法计算了非对称同位素替代分子与氦原子碰撞(He-HD,HT,DT)转动激发,当入射能量E=0.3 eV时,得到了上述碰撞体系的微分散射截面或角分布.基于上述理论计算,讨论了原子与双原子分子碰撞的同位素效应.     

极化子导电到能带导电的转变

采用交流法测量大功率商用钛酸钡(BT)陶瓷加热器的电阻和加热功率随温度的变化关系.结果显示,BT陶瓷的电导特性在80℃附近出现了明显的转变,从低温时的极化子跳跃导电转变为高温时的能带导电,此时,电阻出现极小值,而加热功率出现极大值.     

高Z等离子体中的双电子复合与电子碰撞激发

 采用准相对论性Hartree-Fock-Relativistic方法与不可分辨跃迁组模型相结合，对Au和Ta元素的类Ni离子的双电子复合速率，以及Au元素类Cu离子的电子碰撞激发速率进行了计算。计算结果表明，对于Au类Ni离子的3d¹⁰-3d⁹4l5f-3d¹⁰4l双电子复合过程以及类Cu离子的3d¹⁰4l-3d⁹4l5f电子碰撞激发过程，当电子温度高于1.0 keV时，电子离子碰撞激发速率随电子温度增加而增加，双电子复合速率随电子温度增加而减小，并且电子碰撞激发对谱线辐射的贡献要比双电子复合大得多。     

Dissociative excitation cross sections of the lead atom in collisions between electrons and PbI2 molecules

Dissociative excitation of the lead atom in e-PbI₂ collisions has been studied experimentally. 27 excitation cross sections were measured for an energy of the exciting electrons equal to 100 eV. Nine optical excitation functions were recorded with variation of the electron energy in the range 0–100 eV. The most probable reaction channels for low electron energies are discussed, as well as the ratio of the dissociative excitation cross sections for the lead atom in e-PbI₂ and e-PbCl₂ collisions. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 6, pp. 701–706, November–December, 2006.     

修饰态布居的选择性激发对无反转激光的作用

以三能级V型系统为例研究修饰态布居的选择性激发对无反转激光增益的作用. 当非 相干驱动场的频谱宽度远小于驱动场产生的修饰态能级的间距时，非相干驱动场只将一个修 饰态的布居抽运至激发态. 借助原子的衰减通道，系统中形成单向布居转移通道，从而建立 修饰态布居的选择性激发. 利用修饰态布居的选择性激发，可以摆脱裸态共振无反转激光的 三个限制: (1) 不再要求辅助的低频驱动跃迁比高频激光跃迁具有更高的衰减速率；(2) 显 著降低非相干激发速率的阈值；(3) 无反转激光的线性增益不再反比于相干驱动场的强 关键词： 修饰态布居的选择性激发 无反转激光增益 原子衰减速率 非相干激发阈值速率