Evidence for the formation of metallic In after laser irradiation of InP

Abstract

Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we investigate the effects of laser irradiation on indium phosphide, InP, by modifying the electronic temperature, T e , of the system within the density functional theory framework and performing molecular dynamics simulations to prove that the laser irradiation also provokes a local thermalization effect. We found that the process can be described by a two-stage mechanism. First, at low T e values (0-1.0 eV), the laser energy induces electronic transitions, while the InP lattice remains undisturbed and cool. In the second stage (with T e in the range of 1.0-4.0 eV), both electron-electron scattering and electronphonon coupling processes are triggered, increasing the energy of the lattice so as to provoke a Coulomb explosion, which changes some physical chemical properties of InP. The close agreement between the simulations helps explain the formation of metallic In as it is observed in the transmission electron microscopy images.

Femtosecond-laser-irradiation-induced structural organization and crystallinity of Bi2WO6

“…Therefore, there is still a lack of efficient and easy synthesis to avoid these drawbacks and obtain well-crystallized materials. Very recently, we presented the scale-up of the formation of Ag nanoparticles on α-Ag 2 WO 4 with bactericidal properties via fs laser irradiation 81,82 and the formation of Bi and In nanoparticles on NaBiO 3 83 and InP 84,85 under fs irradiation, respectively. This procedure offers the ability to selectively tailor nanomaterials and, in the above cases, to promote properties such as photoluminescence (PL) emissions, with concomitant applications on photodegradation processes and antimicrobial activity.…”

Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor

“…This partial AgeBi miscibility was also discussed recently from ab initio DFT calculations [271]. Another study reports a theoretical strategy based also on DFT and molecular dynamics simulations to investigate the effect of laser irradiation on semiconductor materials [272]. This methodology provides insights into the mechanisms of local disordering induced by the laser and conducting to the formation of metallic Ag clusters [273].…”

Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations

“…Previous results suggest that lattice modification occurs when T e and N e surpass a threshold during LI/EI. 31,41,45,46 To understand the mechanism of the heat modification, we calculated the pair correlation function g(r), the mean square displacement (MSD), and the diffusion coefficient (D). An analysis of the g(r) profiles applies to crystalline and amorphous materials to obtain deep insight into the integrity of the lattice structure during the LI/EI of the different polymorphs.…”

“…A pioneering effort involved the direct observation of the formation of Ag nanoparticles (NPs) on the surface of various silver-based materials under EI, such as Ag 2 WO 4 , , β-Ag 2 WO 4 , , β-Ag 2 MoO 4 , , Ag 3 PO 4 , β-AgVO 3 , Ag 2 CrO 4 , and AgX (X = Cl, Br, and I) crystals and additionally, In NPs and Bi NPs in InP , and NaBiO 3 , , respectively. The ability to conduct in situ atomic-scale observations combined with simulations based on first-principles calculations in nanomaterials enables the atomic-scale recording of events, providing new insights into the mechanism of the Ag NP growth process.…”

“…These changes arise from electron–electron scattering and electron–phonon coupling, providing energy to the lattice and resulting in crystal heating. Previous results suggest that lattice modification occurs when T e and N e surpass a threshold during LI/EI. ,,, To understand the mechanism of the heat modification, we calculated the pair correlation function g ( r ), the mean square displacement (MSD), and the diffusion coefficient ( D ).…”