Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers

Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to be pursued. The Nanoelectronic Modeling Tool (NEMO 3-D) has satisfied the requirement by including emprical $sp^{3}s^{*}$ and $sp^{3}d^{5}s^{*}$ tight binding models and considering strain to successfully simulate various semiconductor material systems. Computationally, however, NEMO 3-D needs significant improvements to utilize increasing supply of processors. This paper introduces the new modeling tool, OMEN 3-D, and discusses the major computational improvements, the 3-D domain decomposition and the multi-level parallelism. As a featured application, a full 3-D parallelized Schr\"odinger-Poisson solver and its application to calculate the bandstructure of $\delta$ doped phosphorus(P) layer in silicon is demonstrated. Impurity bands due to the donor ion potentials are computed.Comment: 4 pages, 6 figures, IEEE proceedings of the 13th International Workshop on Computational Electronics, Tsinghua University, Beijing, May 27-29 200

Direct tunneling through high-κ\kappa amorphous HfO2_2: effects of chemical modification

We report first principles modeling of quantum tunneling through amorphous HfO$_2$ dielectric layer of metal-oxide-semiconductor (MOS) nanostructures in the form of n-Si/HfO$_2$/Al. In particular we predict that chemically modifying the amorphous HfO$_2$ barrier by doping N and Al atoms in the middle region - far from the two interfaces of the MOS structure, can reduce the gate-to-channel tunnel leakage by more than one order of magnitude. Several other types of modification are found to enhance tunneling or induce substantial band bending in the Si, both are not desired from leakage point of view. By analyzing transmission coefficients and projected density of states, the microscopic physics of electron traversing the tunnel barrier with or without impurity atoms in the high-$\kappa$ dielectric is revealed.Comment: 5 pages, 5 figure

OMEN an Atomistic and Full-Band Quantum Transport Simulator for post-CMOS Nanodevices

The technology computer aided design of nanometer-scaled semiconductor devices requires appropriate quantum-mechanical models that capture the atomic granularity of the simulation domain. The recently developed nanodevice simulator OMEN fullls this condition. It is able to treat two- and three-dimensional transistor structures in a full-band framework using the semi-empirical sp3d5s tight-binding model. In this formalism each atom of the device is represented by a set of ten orbitals leading to multi-band and open-boundary Schroedinger equations that have to be solved thousands of times. To improve its computational efciency OMEN has four levels of parallelism that make it run on the largest available supercomputers