Development of a Nanoelectronic 3-D (NEMO 3-D ) Simulator for Multimillion Atom Simulations and Its Application to Alloyed Quantum Dots

Material layers with a thickness of a few nanometers are common-place in today’s semiconduc-tor devices. Before long, device fabrication methods will reach a point at which the other two device dimensions are scaled down to few tens of nanometers. The total atom count in such deca-nano devices is reduced to a few million. Only a small finite number of “free ” electrons will operate such nano-scale devices due to quantized electron energies and electron charge. This work demon-strates that the simulation of electronic structure and electron transport on these length scales must not only be fundamentally quantum mechanical, but it must also include the atomic granularity of the device. Various el-ements of the theoretical, numerical, and software foun-dation of the prototype development of a Nanoelectronic