Electronic,Elastic and Piezoelectric Properties of Two-Dimensional Group-Ⅳ Buckled Monolayers

Electronic, elastic and piezoelectric properties of two-dimensional （2D） group-IV buckled monolayers （GeSi, SnSi and SnGe） are studied by first principle calculations. According to our calculations, SnSi and SnGe are good 2D piezoelectric materials with large piezoelectric coefficients. The values of d11d11 of SnSi and SnGe are 5.04pm/V and 5.42pm/V, respectively, which are much larger than 2D MoS2 （3.6pm/V） and are comparable with some frequently used bulk materials （e.g., wurtzite AlN 5.1pm/V）. Charge transfer is calculated by the L wdin analysis and we find that the piezoelectric coefficients （d11d11 and d31） are highly dependent on the polarizabilities of the anions and cations in group-IV monolayers.

Zibo Xinxing Electronics Group

The Xinxing Electronics Group was jointly established by several stateowned electronic enterprises lacking in technical base in Zibo, Shandong Province, in 1994. The year 1996 saw the Group realizing sales income of RMB80 million and pre-tax profits of RMB25 million. According to market forecasts, sales income of RMB300 million

Structural modulation of anthraquinone with different functional groups and its effect on electrochemical properties for lithium-ion batteries

Organic electrode materials have high capacity,and environmentally friendly advantages for the next generation lithium-ion batteries(LIBs).However,organic electrode materials face many challenges,such as low reduction potential as cathode materials or high reduction potential as anode materials.Here,the influence of chemical functionalities that are capable of either electron donating or electron withdrawing groups on the reduction potential and charge-discharge performance of anthraquinone(AQ)based system is studied.The cyclic voltammetry results show that the introduction of two-OH groups,two-NO2 groups and one-CH3 group on anthraquinone structure has a little impact on the reduction potential,which is found to be 2.1 V.But when three or four-OH groups are introduced on AQ structure,the reduction potential is increased to about 3.1 V.The charge-discharge tests show that these materials exhibit moderate cycling stability.

Computational Insights into the Excited State Intramolecular Proton Transfer Reactions in Ortho-hydroxylated Oxazolines

Excited-state intramolecular proton transfer(ESIPT) reactions of three ortho-hydroxylated oxazolines, 2-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-phenol(DDOP), 4-(4,4-dimethyl-4,5-dihydro-oxazol-2-yl)-[1,1?-biphenyl]-3-ol(DDOP-C_(6)H_(5)) and 4-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)-3-hydroxy-benzonitrile(DDOP-CN), have been systematically explored by density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods. Two stable configurations(enol and keto forms) are found in the ground states(S_(0)) for all the compounds while the enol form only exists in the first excited states(S_(1)) for the compound modified with electron donating group(-C_(6)H_(5)). In addition, the calculated absorption and emission spectra of the compounds are in good agreements with the experiments. Infrared vibrational spectra at the hydrogen bond groups demonstrate that the intramolecular hydrogen bond O(1)-H(2)···N(3) in DDOP-C_(6)H_(5) is strengthened in the S_(1) states, while the frontier molecular orbitals further reveal that the ESIPT reactions are more likely to occur in the S_(1) states for all the compounds. Besides, the proton transfer potential energy curves show that the enol forms can barely convert into keto forms in the S_(0) states because of the high energy barriers. Meanwhile, intramolecular proton transfer of all the compounds could occur in S_(1) states. The ESIPT reactions of the ortho-hydroxylated oxazolines are barrierless processes for unsubstituted DDOP and electron withdrawing substituted DDOP-CN, while the electron donating substituted DDOP-C_(6)H_(5) has a small barrier, so the electron donating is unfavorable to the ESIPT reactions of ortho-hydroxylated oxazolines.