6th Users' Conference of IT4Innovations

Excitation of wide band gap materials from first principles: studying the role of laser polarization using real-space real-time time-dependent density functional theory

3 Nov 2022, 17:10

20m

atrium (IT4Innovations)

User's talk Users' talks Users' Talks III

Speaker

Dr Thibault J.-Y. Derrien (HiLASE Centre - Institute of Physics)

Description

Thibault J.-Y. Derrien, Nadezhda M. Bulgakova

HiLASE Centre, Institute of Physics (AS CR), Za Radnici 828, 252 41 Dolni Brezany, Czech Republic
derrien@fzu.cz

Ultrashort pulse laser processing of dielectric materials by ultrashort laser pulses has led to a number of valuable commercial applications such as nanograting formation (1) employed for fabrication of polarizers, waveguide direct writing (2), and for making quantum photonic devices for cryptography (3).
In these examples, the excitation of electrons by a linearly polarized field within the bulk of a wide band gap solid plays a key role in the control of modified material properties. While experimental aspects have been already well explored, the mechanisms of material modification, electron excitation routes, and the effect of light polarization remain not well quantified, in particular for different types of polarization. In this context, numerical modeling is an important tool to describe the deposition of energy in a quantitative
manner (4, 5).
So far, the case of linear polarization has been widely treated from the pioneering development of a two-bands model (6) and its improvements (7) to their comprehensive comparison with realistic multi-band approaches (8, 9) that provide first-principle excitation rates in the strong field regime (9, 10), the consequences of other polarization states have been less explored in the context of laser processing and still require an assessment of new models (11) in comparison to more advanced simulations taking into account a full three-dimensional band structure (12). In this work, we use the density functional
theory (DFT) and its time-dependent implementation (TDDFT) (13) to explore the mechanisms of excitation of wide band gap materials on the example of quartz crystal (14) illuminated by an intense beam with a nonlinear polarization in comparison with linearly polarized light.

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