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4,492 Newest Publications about the topic doping


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Morphology and Phase Transformation from NaCaSiO3OH to Na2Ca2Si2O7 and Photoluminescence Evolution by Eu3+/Tb3+ Doping

26-Aug-2016 | Mingyue Chen; Zhiguo Xia; M. S. Molokeev; QuanLin Liu, Chemical Communication, 2016

A facile and controllable ethanol/water aided hydrothermal process was developed to prepare NaCaSiO3OH:Tb3+/Eu3+ phosphor. The morphologies were in-situ constructed with the phase transformation from NaCaSiO3OH to Na2Ca2Si2O7, and the intrinsic crystal structural transformation mechanism and ...


Interaction of Rhodamine 6G molecule with graphene: A combined computational-experimental study

26-Aug-2016 | Kan Zhang; Shansheng Yu; Baoming Jv; Wei Tao Zheng, Physical Chemistry Chemical Physics, 2016

In this work, the adsorptions of Rhodamine 6G molecule on some graphene substrates are investigated using density functional theory. Some simple models, such as the perfect graphene, defective graphene, *O/*OH modified graphene and B/N doping graphene, are constructed as substrates to simulate ...


Effects of doping atoms (Sb, Te, Sn, P and Bi) on the equilibrium shape of Mg2Si from first-principles calculations

26-Aug-2016 | Huiyuan Wang; xuena xue; xinyu xu; Cheng Wang; Chen Lei; Jiang Qi-Chuan, CrystEngComm, 2016

The surface energies of Mg2Si (100) and (111) facets doped with modifying elements (Sb, Te, Sn, P and Bi) are calculated using first-principles methods, in aiming to investigate the effects of the incorporation of modifying elements on the morphological evolution of Mg2Si. Based on the results of ...


From the Superatom Model to a Diverse Array of Super‐Elements: A Systematic Study of Dopant Influence on the Electronic Structure of Thiolate‐Protected Gold Clusters

19-Aug-2016 | Julia Schacht, Nicola Gaston, ChemPhysChem, 2016

Abstract The electronic properties of doped thiolate‐protected gold clusters are often referred to as tunable, but their study to date, conducted at different levels of theory, does not allow a systematic evaluation of this claim. Here, using density functional theory, the applicability of the ...


Theoretical prediction of long-range ferromagnetism in TM atoms-doped d0 dichalcogenide single layers SnS2 and ZrS2

19-Aug-2016 | Lei Ao; Anh Pham; Haiyan Xiao; Xiaotao Zu; Sean Li, Physical Chemistry Chemical Physics, 2016

We have systematically investigated the effects of transition-metals (TMs) atoms (Sc-Zn) doping in 2D d0 materials SnS2 and ZrS2 via density functional theory method. Our results demonstrate that the conductivity and magnetism of SnS2 and ZrS2 can be engineered to spin-polarized half-metal/metal ...


Efficient perovskite solar cells by metal ion doping

19-Aug-2016 | Jacob Tse-Wei Wang; Zhiping Wang; Sandeep Pathak; Wei Zhang; Dane W. deQuilettes; Florencia Wisnivesky-Rocca-Rivarol ..., Energy & Environmental Science, 2016

Realizing the theoretical limiting power conversion efficiency (PCE) in perovskite solar cells requires a better understanding and control over the fundamental loss processes occurring in the bulk of the perovskite layer and at the internal semiconductor interfaces in devices. One of the main ...


First‐principles study of electronic properties of GaN nanowires: Effect of surface orientation, passivation, and Mn doping

17-Aug-2016 | Pankaj Srivastava, Avaneesh Kumar, Neeraj K. Jaiswal, Varun Sharma, physica status solidi (b), 2016

The present work is a comprehensive analysis of the electronic and magnetic properties of pristine and Mn‐doped GaN nanowires (NWs) using first‐principles calculations. The investigations were performed by considering the effects of size, shape, and passivation on GaN NWs oriented in three ...


Alkali‐Doped Lithium Orthosilicate Sorbents for Carbon Dioxide Capture

17-Aug-2016 | Xinwei Yang, Wenqiang Liu, Jian Sun, Yingchao Hu, Wenyu Wang, Hongqiang Chen, Yang Zhang, Xian Li, Minghou Xu, ChemSusChem, 2016

Abstract New alkali‐doped (Na2CO3 and K2CO3) Li4SiO4 sorbents with excellent performance at low CO2 concentrations were synthesized. We speculate that alkali doping breaks the orderly arrangement of the Li4SiO4 crystals, hence increasing its specific surface area and the number of pores. It ...


Rutile to Anatase phase transition induced by N doping in epitaxial TiO2 films with different dopant distributions

17-Aug-2016 | Andrew Charles Breeson; Gopinathan Sankar; Gregory K. L. Goh; Robert Palgrave, Physical Chemistry Chemical Physics, 2016

TiO2 thin films were deposited epitaxially onto Al2O3 (0001), SrTiO3 (001), and LaAlO3 (001) single crystal substrates from a titanium alkoxide precursor solution followed by annealing. The films were nitrogen doped by two different routes: either by adding tetramethyethylenediamine (TMEDA) to ...


Shuttle inhibition by chemical adsorption of lithium polysulfides in B and N co-doped graphene for Li-S battery

17-Aug-2016 | Jijun Zhao; Fen Li; Yan Su, Physical Chemistry Chemical Physics, 2016

The advance of lithium sulfur batteries is now greatly restricted by the fast capacity fade induced by shuttle effects. Using first-principles calculations, various vacancies, N doping, and B, N co-doping in graphene sheets have been systematically explored for lithium polysufides entrapping in ...


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