Investigation of laser induced photo-polymerization of grafted acrylic acid using DFT simulations
Title: Investigation of laser induced photo-polymerization of grafted acrylic acid using DFT simulations
SNIC Project: SNIC 2021/5-94
Project Type: SNIC Medium Compute
Principal Investigator: Jerker Delsing <Jerker.Delsing@ltu.se>
Affiliation: Luleå tekniska universitet
Duration: 2021-03-01 – 2022-03-01
Classification: 10304 20299
Keywords:

Abstract

Advanced electronics packaging is trending towards more compact architecture by embedding both active and passive components into multilayered Printed Circuit Boards (PCBs). In such advance cases, the use of conventional PCB manufacturing processes including semi-additive, redistribution layer, etc., are becoming the costlier options. Hence, the focus of researchers has been shifted in the development of fully-additive PCB manufacturing. One of such advanced production technologies has been developed by Electronics production group, EISLAB-SRT at Luleå Tekniska Universitet (LTU). In this experiment, a LASER is actively used for direct pattering by means of surface photo-polymerization. Currently we are developing a new and unique experimental method for direct patterning with using the LASER lithography, in this method a LASER is used for selective polymerization of grafted acrylic acid on polyurethane film which enable a selective copper (Cu) metallization on the activated area to form the Microvia and Cu-interconnects for electronic packing and for feature size PCB production. In this method, the grafted acrylic acid on polyurethane film can be selectively photoactivated using an ultrafast pulsed LASER irradiation. The mechanism of ultrafast pulsed LASER interaction with grafted acrylic acid on polyurethane is most basic part that should be understand correctly which give us a strong guideline for experimental work. The proposed project aims to use the First Principles Calculations, both in time-dependent and time-independent modes, to study the surface chemistry and photoactivity of grafted acrylic acid on polyurethane under ultrafast pulsed LASER irradiation. In the proposed project, First Principles Calculations will be developed and utilized in order to understand the photo-excitation process occurring in grafted acrylic acid on polyurethane upon ultrafast pulsed LASER irradiation, with the ultimate goal to understand the mechanism of photo-polymerization of grafted acrylic acid on polyurethane. At the first stage of the project, the ground state electronic structure of grafted acrylic acid on polyurethane including molecular structure, nature of bonding, and charge density will be study within the First-Principles Density-Functional Theory (DFT) formalism. In the second phase of the project, photo-excitation process occurring in grafted acrylic acid on polyurethane upon ultrafast pulsed LASER irradiation will be study with Time Dependent DFT formalism (TD-DFT). A full dynamical non-equilibrium description of a combined electronic-ionic system will be study by using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) approach. The real-time propagation of electronic states based on time reversal symmetry implemented in OCTOPUS software will be used for TDDFT calculation. These calculations will initially be used to study the ultrafast dynamical phenomena including the charge dynamics and the bond dissociation in grafted acrylic acid on polyurethane instantaneous after ultrashort pulsed LASER photoexcitation. This enables us to access both the ground state electronic structure as well as routes to explore beyond the adiabatic approximation and study the excited states electronic structure which will help us to understand mechanism of photo-polymerization of grafted acrylic acid on polyurethane enabling the design of experiment on selective copper metallization.