We work in the area of computational nanoelectronics. Expertise in the microscopic simulation of non-equilibrium phenomena will play a crucial role not only in the research and design of emerging electronic and spintronic devices but also in diverse areas such as biological systems. Our simulations address a large class of problems encompassing electron, spin, and…
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The pursuit of high-efficiency heat-to-electricity conversion is one of the indispensable driving forces toward future renewable energy production. The two-dimensional (2D) transition metal dichalcogenide, such as molybdenum disulfide (MoS2), is at the forefront of research due to its outstanding heat propagation features and potential applications as a thermoelectric material. Using the first-principles density functional theory…
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