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Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
Kinetic Monte Carlo Investigations Involving Atomic Layer Deposition Of Metal-Oxide Thinfilms, David Tyler Magness
MSU Graduate Theses
Atomic Layer Deposition is a method of manufacturing thin film materials. Metal-oxides such as zinc-oxide and aluminum-oxide are particularly interesting candidates for use in microelectronic devices such as tunnel junction barriers, transistors, Schottky diodes, and more. By adopting a 3D Kinetic Monte Carlo model capable of simulating ZnO deposition, the effect of parameters including deposition temperature, chamber pressure, and composition of the initial substrate at the beginning of deposition can be investigated. This code generates two random numbers: One is used to select a chemical reaction to occur from a list of all possible reactions and the second is used …
Dft Study On The Li Mobility In Li-Ion-Based Solid-State Electrolytes, Shafiqul Islam
Dft Study On The Li Mobility In Li-Ion-Based Solid-State Electrolytes, Shafiqul Islam
MSU Graduate Theses
I have investigated the diffusion mechanisms of Li-ion in amorphous lithium phosphite (LiPO3) with addition of sulphur. By applying the nudge elastic band (NEB) method in crystal LiPO3 and Li3PO4, I confirmed the easing of diffusion pathways for Li ion in LiPO3 which is consistent with the previous theoretical finding[1]. From the diffusion study in 0.5 Li2O- 0.5 P2O5 and 0.4 Li2SO4 – 0.6 (Li2O-P2O5) melts above 3000K performed with ab-initio molecular dynamics (AIMD), produces identical outcome as …