Authors: A.J. Williamson
Affilation: Lawrence Livermore National Laboratory, United States
Pages: 501 - 504
Keywords: nanostructures, electronic structure, quantum simulations, optical properties, electronic properties
Over the last decade, our ability to predict the fundamental properties of nanoscale building blocks such as quantum dots, wires, and slabs has improved dramatically. In particular, first principles modeling techniques can now routinely predict how the structural, electronic, optical, and transport properties of these building blocks depends on their size, shape, composition, and surface structure. In this talk I will present the results of three projects designed to build upon these fundamental studies to engineer novel, nanostructured materials with tailored electronic properties. (i) I will describe the design of a silicon/germanium nanowire based thermoelectric material whose performance is enhanced by suppressing thermal transport and enhancing electronic transport. This is achieved by engineering the nanoscale confinement and scattering of phonons and electrons. (ii) I will describe the design of a silicon based laser, constructed from silicon nanocrystals embedded in an amorphous silicon nitride matrix. Models of the electronic states in the nanocrystal, the surrounding matrix, and the interface between the two, enable us to optimize the optical efficiency of the emission and electrically pump the laser. (iii) I will describe the use of first principles models to predict the optical response of silicon nanowires. These predictions are used to interpret the results of optical scatterometry metrology which can measure the size and surface roughness of nanoscale electronic devices produced by a combination of lithography and etching.