Light-tunable charge density wave orders in MoTe2 and WTe2 single layers

Abstract

By using constrained density functional theory modeling, we demonstrate that ultrafast optical pumping unveils hidden charge orders in group VI monolayer transition metal ditellurides. We show that irradiation of the insulating 2H phases stabilizes multiple transient charge density wave orders with light-tunable distortion, periodicity, electronic structure and bandgap. Moreover, optical pumping of the semimetallic 1T' phases generates a transient charge ordered metallic phase composed of 2D diamond clusters. For each transient phase we identify the critical fluence at which it is observed and the specific optical and Raman fingerprints to directly compare with future ultrafast pump-probe experiments. Our work demonstrates that it is possible to stabilize charge density waves even in insulating 2D transition metal dichalcogenides by ultrafast irradiation.

Accepted for publication in Physical Review Letters

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Quantum ESPRESSO toward the exascale
• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• Ultrafast surface carrier dynamics in the topological insulator Bi2Te3
• Raman spectrum of 1T'-WTe2 under tensile strain: A first-principles prediction

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• Nonlocal optical conductivity of Fermi surface nesting materials
• Discovery of smectic charge and pair-density-wave orders in topological monolayer 1T${}^{\prime }$-MoTe${}_2$
• Electronic band structure from quasiparticle interference and Landau quantization in WTe${}_2$