Density functional theory(DFT)was utilized to simulate the reactions occurred in the mixture solution of cysteine and Hg(II)ions with the ratio\2.Simulation result shows that Hg ions will coordinate to cysteine by the...Density functional theory(DFT)was utilized to simulate the reactions occurred in the mixture solution of cysteine and Hg(II)ions with the ratio\2.Simulation result shows that Hg ions will coordinate to cysteine by the thiol groups with the form of S–Hg2and S–Hg3,and moreover,the content of free Hg ions can only be reduced by these two forms.OH-plays an important role in the growth of b-HgS,because its nucleophilic substitution reaction supplies plenty of Hg–S–Hg radicals,which will be adsorbed onto the surface of liquid mercury ball and form the precursor of b-HgS(111)plane.Three valent bonds adsorption of Hg–S–Hg radicals onto the surface of Hg ball has more adsorption energy(-32.768 kcal mol-1)than that of two valent bond adsorption(-20.882 kcalmol-1).Hg balls will stop growing after completely covered with Hg–S–Hg radicals and their size will be limited.The growth direction of b-HgS is parallel to the‘‘repelling’’force,that is[111]direction in b-HgS lattice.The calculated results are in good agreement with the experimental observations,demonstrating that the DFT method can be taken as a very useful tool to interpret the solution reactions that cannot be solved by conventional methods.展开更多
基金supported by the National Natural Science Foundation of China(21773216,51173170,21571157)the Innovation Talents Award of Henan Province,China(114200510019)~~
基金supported by the National Natural Science Foundation of China(62090030/62090031,51872257,and 51672244)the National Key R&D Program of China(2021YFA1200502)the Natural Science Foundation of Zhejiang Province,China(LZ20F040001)。
文摘因二维材料的独特性质及其可调谐的光谱响应,基于二维材料的光电探测器受到广泛关注.然而,它们的性能还不够突出,其制造工艺与硅基互补金属氧化物半导体技术工艺流程的兼容性还需要评估.在本文中,我们报道了一种基于二硒化铂/超薄二氧化硅/硅异质结构的高性能、空气稳定、自驱动、室温宽带光电探测器.该光电探测器表现出超高的响应度(8.06 AW-1)和比探测率(4.78×10^(13)cm Hz^(1/2)W^(-1))、极低的暗电流(0.12 pA)以及优秀的开关比(1.29×10^(9)).在375,532,1342和1550 nm波长处所测的光电流响应度分别为2.12,5.56,18.12和0.65 m AW^(-1).此外,制造的9×9器件阵列不仅展示了该探测器非常好的均匀性和可重复性,而且还显示了其在紫外-可见-近红外照明成像应用领域的潜力.我们设计的二硒化铂/超薄二氧化硅/硅异质结光电探测器极大地抑制了暗电流,提高了二极管的理想因子并增加了界面势垒.因此,它为改善光电探测器性能的设计提供了一种新策略.
基金supported by the National Research Fund for Fundamental Key Project (2014CB931801)the National Natural Science Foundation for Distinguished Youth Scholars of China (21025310)the National Natural Science Foundation of China (91027011)
文摘Density functional theory(DFT)was utilized to simulate the reactions occurred in the mixture solution of cysteine and Hg(II)ions with the ratio\2.Simulation result shows that Hg ions will coordinate to cysteine by the thiol groups with the form of S–Hg2and S–Hg3,and moreover,the content of free Hg ions can only be reduced by these two forms.OH-plays an important role in the growth of b-HgS,because its nucleophilic substitution reaction supplies plenty of Hg–S–Hg radicals,which will be adsorbed onto the surface of liquid mercury ball and form the precursor of b-HgS(111)plane.Three valent bonds adsorption of Hg–S–Hg radicals onto the surface of Hg ball has more adsorption energy(-32.768 kcal mol-1)than that of two valent bond adsorption(-20.882 kcalmol-1).Hg balls will stop growing after completely covered with Hg–S–Hg radicals and their size will be limited.The growth direction of b-HgS is parallel to the‘‘repelling’’force,that is[111]direction in b-HgS lattice.The calculated results are in good agreement with the experimental observations,demonstrating that the DFT method can be taken as a very useful tool to interpret the solution reactions that cannot be solved by conventional methods.
