|At the nanometer scale the concepts of device and material meet and a new device is a new material and vice versa. While atomistic device representations are novel to device physicists, the semiconductor materials modeling community usually treats infinitely periodic structures. NEMO 3-D bridges the gap and enables 52 million atom electronic structure simulations of quantum dots, quantum wells, nanowires, and impurities with relevant device dimensions. Two examples will illustrate the importance of atomistic representation in realistically large systems. Non-destructive metrology for depth and character of single impurities can be performed with NEMO 3D in realistic fin-FET devices. For InAs quantum dots embedded in an InGaAs strain reducing layer on top of a GaAs substrate NEMO 3-D can model the non-linear optical transition energy dependence as a function of In-concentration. Both simulation sets match experimental data without adjustment to the NEMO 3-D material parameters or device geometries. Electron and hole transport simulations through atomistically represented systems remain computationally and even conceptually challenging. We will show our results in disordered nanowires and FETs using OMEN. Transport through large cross section wires may be an opportunity to solve large cross section transport problems and we will show first results. Both tools scale extremely well on massively parallel compute platforms up to 8,196 and 59,904 core respectively. |
Ultimately these simulation tools will have the most impact if they can leave the hands of computational scientists and be put into the hands of experimentalists and educators. nanoHUB.org provides a platform for such tool deployment and we will highlight our achievements and plans on tool deployment of OMEN and NEMO3D on the nanoHUB.
Advancing Computational Chemistry through High-Performance Computing: From the Workstation to Petascale and Beyond: Michael Dewar Memorial Symposium
1:30 PM-4:50 PM, Monday, March 23, 2009 Salt Palace Convention Center -- 257, Oral