Synergistic effect of p-type and n-type dopants in semiconductors for efficient electrocatalytic water splitting [PDF]
, 2022 The main challenge for acidic water electrolysis is the lack of active and stable oxygen evolution catalysts based on abundant materials, which are globally scalable. Iridium oxide is the only material, which is active and stable.
Rebecca, Pittkowski +5 more
core +2 more sources
Clarifying the local structure of dopants in garnet solid-state electrolytes for lithium-ion batteries [PDF]
, 2023 The high Li-ion conductivity and wide electrochemical stability of Li-rich garnets (Li7La3Zr2O12) make them one of the leading solid electrolyte candidates for solid-state batteries. Dopants such as Al and Ga are typically used to enable stabilisation of
Supreeth, Nagendran +3 more
core +2 more sources
NEGF simulations of a junctionless Si gate-all-around nanowire transistor with discrete dopants [PDF]
, 2012 We have carried out 3D Non-Equilibrium Green Function simulations of ajunctionlessgate-all-around n-type silicon nanowiretransistor of 4.2 × 4.2 nm2 cross-section. We model the dopants in a fully atomistic way.
Brown, A. +10 more
core +1 more source
Defects and Dopants in CaFeSi2O6: Classical and DFT Simulations
Energies, 2020 Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi2O6.
Navaratnarajah Kuganathan +1 more
doaj +1 more source
Effect of Dopants on Epitaxial Growth of Silicon Nanowires [PDF]
, 2014 We investigated the effects of dopants on epitaxial growth of Si NWs, with an emphasis on synthesizing vertical epitaxial Si NW arrays on Si (111) substrates.
Ramadurgam, Sarath +5 more
core +1 more source
Role of the Dopant in the Superconductivity of Diamond [PDF]
Physical Review Letters, 2004 We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in that half of the coupling parameter $λ$ originates in strongly localized defect-related vibrational modes, yielding ...
Blase, Xavier +2 more
openaire +5 more sources
Preferential Positioning of Dopants and Co-Dopants in Embedded and Freestanding Si Nanocrystals [PDF]
Journal of the American Chemical Society, 2014 In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the dopants and its effect on the structural properties with respect to the undoped case. Subsequently, we consider the
GUERRA, Roberto, OSSICINI, Stefano
openaire +4 more sources
Intrinsic Defects, Diffusion and Dopants in AVSi2O6 (A = Li and Na) Electrode Materials
Batteries, 2022 The alkali metal pyroxenes of the AVSi2O6 (A = Li and Na) family have attracted considerable interest as cathode materials for the application in Li and Na batteries.
Navaratnarajah Kuganathan
doaj +1 more source
Defect Properties and Lithium Incorporation in Li2ZrO3
Energies, 2021 Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ions ...
Kobiny Antony Rex +3 more
doaj +1 more source
Computational Investigation of a NASICON-Type Solid Electrolyte Material LiGe2(PO4)3
Sustainable Chemistry, 2022 Phosphate-based electrolyte materials are of great interest in the field of Li-ion batteries due to their rigid structural integrity. LiGe2(PO4)3 is a NASICON-type phosphate material with high thermal and electrochemical stability.
Navaratnarajah Kuganathan +2 more
doaj +1 more source