In this work, we demonstrate our first-principles based methodology to include atomistic level simulations to evaluate the promise of different metals on the performance of MOL/BEOL interconnects. The specific metals that we focus on include Cu, Ru (both fcc and hcp), Co, and Mo where the conductivity of these metals, including the degradation from grain boundaries extracted from ab initio simulations, is included in a parasitic field solver and subsequently used to extract the interconnect parasitics of standard cells. Lithography considerations are addressed through simulations of patterned, “real” wires. PPA is evaluated through simulations of an 128x128 SRAM memory array where we find significant improvement in the read and write delay of 20% and 40%, respectively when we replace M1 with Ru(fcc).
Recent observations of ferroelectricity in mixed hafnia and zirconia thin films have been surprising, since the bulk crystal phases of the individual materials are non-polar in the absence of applied electric fields. The ferroelec- tricity can be traced back to a metastable, polar orthorhombic phase, which however is nearly indistinguishable from the tetragonal phase in grazing incidence X-ray diffraction. This indicates that better tools for optical characterization and identification of thin film crystalline phases are needed. Here we describe a first-principles methodology for obtaining a collection of optical properties such as the dielectric and electro-optical tensors, as well as infrared and Raman spectra. We illustrate how these can be used to guide material characterization of thin film dielectrics, by identifying distinct fingerprint signatures for each phase, which potentially can be used for real-space identification and characterization of ferroelectric regions.
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