Unraveling the role of Ta in the phase transition of Pb(Ta1+xSe2)2 using low-temperature Raman spectroscopy

TL;DR

This study uses low-temperature Raman spectroscopy and first-principles calculations to explore how Ta intercalation influences phase transitions in Pb(Ta1+xSe2)2, revealing the critical role of Ta atoms in modulating structural and electronic properties of 2D-TMDs.

Contribution

It provides new insights into the role of Ta in phase transitions of Pb(Ta1+xSe2)2, advancing understanding of metal intercalation effects in 2D transition metal dichalcogenides.

Findings

Ta intercalation induces significant structural phase transitions.

Ta atoms play a pivotal role in driving these phase transitions.

The study links intercalation to changes in electronic and vibrational properties.

Abstract

Phase engineering strategies in two-dimensional transition metal dichalcogenides (2D-TMDs) have garnered significant attention due to their potential applications in electronics, optoelectronics, and energy storage. Various methods, including direct synthesis, pressure control, and chemical doping, have been employed to manipulate structural transitions in 2D-TMDs. Metal intercalation emerges as an effective technique to modulate phase transition dynamics by inserting external atoms or ions between the layers of 2D-TMDs, altering their electronic structure and physical properties. Here, we investigate the significant structural phase transitions in Pb(Ta1+xSe2)2 single crystals induced by Ta intercalation using a combination of Raman spectroscopy and first-principles calculations. The results highlight the pivotal role of Ta atoms in driving these transitions and elucidate the interplay between intercalation, phase transitions, and resulting electronic and vibrational properties in 2D-TMDs. By focusing on Pb(Ta1+xSe2)2 as an ideal case study and investigating like metal intercalation, this study advances understanding in the field and paves the way for the development of novel applications for 2D-TMDs, offering insights into the potential of these materials for future technological advancements.