The proposed research will advance knowledge base of SiGe research at GLOBALFOUNDRIES and help accelerate the technology based on SiGe. The proposed work is competitive in context of the current emphasis on SiGe as alternate channel material. The proposed research will compute, from first principles (using density functional theory or DFT based methods), the Physics of interface structures of Si with SiGe with different Ge concentrations. The proposal has two parts: 1) to understand the effects of large doping (x > 40%) on densities of states and electronic band structures of bulk SiGe alloy. Both periodic and random Ge distributions will be considered and 2) Compute the interface electronic structure of SiGe alloy with Si to understand the effects of stress (and hence strain), charge accumulation/depletion at the interface and effects of electric field on the interfacial potential barrier. The computational approach will employ a parallel code Quantum Espresso based on DFT and plane-wave pseudo-potential. This code is capable of exploiting GPU cores and therefore scaling and performance can be evaluated with respect to CPU computing.
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