First-principles analysis of the structural,electronic, and elastic properties of cubic organic-inorganic perovskite HC(NH_2)_2PbI_3

The structural, electronic, and elastic properties of cubic HC(NH_2)_2PbI_3 perovskite are investigated by density functional theory using the Tkatchenko–Scheffler pairwise dispersion scheme. Our relaxed lattice parameters are in agreement with experimental data. The hydrogen bonding between NH_2 and I ions is found to have a crucial role in FAPbI_3 stability. The first calculated band structure shows that HC(NH_2)_2PbI_3 has a direct bandgap(1.02 eV) at R-point, lower than the bandgap(1.53 eV) of CH_3NH_3PbI_3. The calculated density of states reveals that the strong hybridization of s(Pb)–p(I) orbital in valence band maximum plays an important role in the structural stability. The photo-generated effective electron mass and hole mass at R-point along the R–Γ and R–M directions are estimated to be smaller: m_e~*= 0.06 m0 and m_h~*= 0.08 m0 respectively, which are consistent with the values experimentally observed from long range photocarrier transport. The elastic properties are also investigated for the first time, which shows that HC(NH_2)_2PbI_3 is mechanically stable and ductile and has weaker strength of the average chemical bond. This work sheds light on the understanding of applications of HC(NH_2)_2PbI_3 as the perovskite in a planar-heterojunction solar cell light absorber fabricated on flexible polymer substrates.     

Structural,elastic, electronic,and thermodynamic properties of MgAgSb investigated by density functional theory

The structural, elastic, electronic, and thermodynamic properties of thermoelectric material Mg Ag Sb in γ, β, α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states(TDOS) and partial density of states(PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s,Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature.     

收音机改装的射线探测器

在讲解物质的放射性这一题目时,有一具射綫探側仪将是很方便的。但是射线探测仪是比较贵重的仪器,一般中学里是沒有的。为了解决这一问题,我們可以利用收音机略加改装,使它成为一具简单的射线探测仪。收音机的改装工作很簡单。     

BeAl6O10晶体中的Cr^3＋发光中心

铬激活的BeA1_6O_(10)(BHA)晶体中Cr~(3+)离子形成多种发光中心,给出复杂的发光.发光谱中包含着荧光寿命为几十微秒至几毫秒不同的光谱成分,本文用Chrono光谱法分离子这些重迭的成分,辩认出三种铬中心——两种强场中心,Cr(Ⅰ)和Cr(Ⅱ),一种低场中心,Cr(Ⅲ).并且给出了它们占据的格位.一个单胞里可能的铬格位共有40个.其中,24个畸变了的八面体格位属于Cr(I)型中心;8个畸变较小近乎正八面体的格位属于Cr(Ⅱ)型中心;另外8个格位具有次近邻微扰结构,属于Cr(Ⅲ)型中心.Cr(Ⅲ)给出宽带发射.     

不等式一元选择题五题

·不等式兴召哥2<0的解集为2一3 U2一3 九U2一3(A)(O(B)(C)(一1,l)(D) _、二,2(一co,U少U‘百,OO少2.若ab)4,则对对-b .a一一十气尸,有aO (A)对)4(B)对)2 (C)对>4(D)对>2 3.开口向下的抛物线,=。2 ‘ 。以直线:=1为对称轴,与:轴的两交点分别在区间(一l,0)与(2,3)上,那么有 (A)a     

二次曲线(选择题五道)

1.定点尸到定直线l的距离为4,动点p到l的距离比到F的距离多2,则p的轨迹曲线是 (A)圆(B)椭圆 丈C)双曲线(D)抛物线 2.直线xeoso+夕sino=a和圆:2+夕,=aZ的位置关系 一(A)相离(B)相切 (c)相割(D)与。有关3.过点(2,一:)且与双曲线荟一;2一1有 几.、乙公共渐近线的双曲线方程是 x,(A)下甲‘ ‘(C)誓一誓二,椭圆磊+卜誓(B)誓一等一‘(D)誓一誓一‘上有三点月(二,梦,),B(4于):.c(”:护,它们与右焦点的距离成等差熟列,则。+和的值为 公 的。一、犷一一2(A)6(B)8(C〕10(D)抛物线犷~妾与椭圆答十乙O共弦长为 (A)(B)了丁(e)2(o)2了了二次曲线(…