Browsing by Author "KC, Santosh"
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Item MoS₂ Functionalization for Ultra-Thin Atomic Layer Deposited DielectricsAzcatl, Angelica; McDonnell, Stephen; KC, Santosh; Peng, Xin; Dong, Hong; Qin, Xiaoye; Addou, Rafik; Mordi, Greg I.; Lu, Ning; Kim, Jiyoung; Kim, Moon J.; Cho, Kyeongjae; Wallace, Robert M.; 70133685 (Kim, J)The effect of room temperature ultraviolet-ozone (UV-O₃) exposure of MoS₂ on the uniformity of subsequent atomic layer deposition of Al₂O₃ is investigated. It is found that a UV-O₃ pre-treatment removes adsorbed carbon contamination from the MoS₂ surface and also functionalizes the MoS₂ surface through the formation of a weak sulfur-oxygen bond without any evidence of molybdenum-sulfur bond disruption. This is supported by first principles density functional theory calculations which show that oxygen bonded to a surface sulfur atom while the sulfur is simultaneously back-bonded to three molybdenum atoms is a thermodynamically favorable configuration. The adsorbed oxygen increases the reactivity of MoS₂ surface and provides nucleation sites for atomic layer deposition of Al₂O₃. The enhanced nucleation is found to be dependent on the thin film deposition temperature.Item Organic-Inorganic Hybrid Semiconductor Thin Films Deposited Using Molecular-Atomic Layer Deposition (MALD)(Royal Society of Chemistry) Huang, Jie; Zhang, Hengji; Lucero, Antonio; Cheng, Lanxia; KC, Santosh; Wang, Jian; Hsu, Julia W. P.; Cho, Kyeongjae; Kim, Jiyoung; 0000 0003 8600 0978 (Hsu, JWP); 0000-0003-2698-7774 (Cho, K); 0000-0003-2781-5149 (Kim, J); Huang, Jie; Zhang, Hengji; Lucero, Antonio; Cheng, Lanxia; KC, Santosh; Wang, Jian; Hsu, Julia W. P.; Cho, Kyeongjae; Kim, JiyoungMolecular-atomic layer deposition (MALD) is employed to fabricate hydroquinone (HQ)/diethyl zinc (DEZ) organic-inorganic hybrid semiconductor thin films with accurate thickness control, sharp interfaces, and low deposition temperature. Self-limiting growth is observed for both HQ and DEZ precursors. The growth rate remains constant at approximately 2.8 Å per cycle at 150°C. The hybrid materials exhibit n-type semiconducting behavior with a field effect mobility of approximately 5.7 cm² V⁻¹ s⁻¹ and an on/off ratio of over 103 following post annealing at 200°C in nitrogen. The resulting films are characterized using ellipsometry, Fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM), UV-Vis spectroscopy, transistor behavior, and Hall-effect measurements. Density functional theory (DFT) and many-body perturbation theory within the GW approximation are also performed to assist the explanation and understanding of the experimental results. This research offers n-channel materials as valuable candidates for efficient organic CMOS devices. © 2016.Item Phase Stability of Li-Mn-O Oxides as Cathode Materials for Li-ion Batteries: Insights from ab initio Calculations(Royal Society of Chemistry) Longo, R. C.; Kong, F. T.; KC, Santosh; Park, M. S.; Yoon, J.; Yeon, D-H; Park, J-H; Doo, S-G; Cho, KyeongjaeIn this work, we present a density-functional theory (DFT) investigation of the phase stability, electrochemical stability and phase transformation mechanisms of the layered and over-lithiated Mn oxides. This study includes the thermodynamic stability of Li and oxygen vacancies, to examine the electrochemical activation mechanisms of these cathode materials. The DFT calculations provide phase diagrams of the Li-Mn-O system in both physical and chemical potential spaces, including the crystals containing vacancies as independent phases. The results show the ranges of electrochemical activity for both layered LiMnO₂ and over-lithiated Li₂MnO₃. By using a thermodynamic model analysis, we found that the required temperature for oxygen evolution and Li vacancy formation is too high to be compatible with any practical synthesis temperature. Using solid-state transition calculations, we have identified the key steps in the phase transition mechanism of the layered LiMnO₂ into the spinel phase. The calculated effects of pH on the Li-Mn-O phase stability elucidated the mechanism of Mn² formation from the spinel phase under acidic conditions.;