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Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…

Materials Science · Physics 2024-02-16 Stefan Velja , Jannis Krumland , Caterina Cocchi

This paper investigates strain effects on the electronic and optical properties of monolayer GaSe using first-principles calculations. The deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The…

Materials Science · Physics 2023-01-03 Vo Khuong Dien , Nguyen Thi Han , Wei-Bang Li , Kuang-I Lin , Ming-Fa Lin

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…

Materials Science · Physics 2015-06-18 David M. Guzman , Alejandro Strachan

Monolayers of transition metal dichalcogenides (TMdC) are promising candidates for realization of a new generation of optoelectronic devices. The optical properties of these two-dimensional materials, however, vary from flake to flake, or…

Materials Science · Physics 2020-01-22 Pavel V. Kolesnichenko , Qianhui Zhang , Changxi Zheng , Michael S. Fuhrer , Jeffrey A. Davis

Potential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation. Although TMDs monolayers are highly robust to external mechanical fields, their electronic…

Computational Physics · Physics 2021-09-14 Mohammad Bahmani , Michael Lorke , Mahdi Faghihnasiri , Thomas Frauenheim

Monolayers of transition metal dichalcogenides (TMDs) exhibit bright photoluminescence, a desirable property for light-emitting diodes and single-photon emitters. Because the emission intensity is heavily influenced by factors such as…

Mesoscale and Nanoscale Physics · Physics 2026-01-06 Juri G. Crimmann , Sander J. W. Vonk , Yannik M. Glauser , Gabriel Nagamine , David J. Norris

The trend towards ever smaller high-performance devices in modern technology requires novel materials with new functionalities. The recent emergence of atomically thin two-dimensional (2D) materials has opened up possibilities for the…

Mesoscale and Nanoscale Physics · Physics 2019-06-05 Maja Feierabend , Zahra Khatibi , Gunnar Berghäuser , Ermin Malic

Recent advances in time-resolved angle-resolved photoemission spectroscopy have enabled access to ultrafast electron states and their spin dynamics in solids. Atomically thin transition metal dichalcogenides are paradigmatic two-dimensional…

Mesoscale and Nanoscale Physics · Physics 2025-02-13 Alejandro S. Gómez , Yuriko Baba , Francisco Domínguez-Adame , Rafael A. Molina

Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…

Materials Science · Physics 2018-08-01 San-Dong Guo

In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…

Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…

Mesoscale and Nanoscale Physics · Physics 2023-08-04 Prasad Sarangapani , James Charles , Tillmann Kubis

First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…

Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…

Monolayer transition metal dichalcogenides are promising materials for photoelectronic devices. Among them, molybdenum disulphide (MoS$_2$) and tungsten disulphide (WS$_2$) are some of the best candidates due to their favorable band gap…

Materials Science · Physics 2015-06-19 Luqing Wang , Alex Kutana , Boris I. Yakobson

The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-functional theo-ry. We predict a complex scenario of…

Materials Science · Physics 2015-08-13 Priyanka Manchanda , Vinit Sharma , Hongbin Yu , D. J. Sellmyer , Ralph Skomski

We computationally study the effect of uniaxial strain in modulating the spontaneous emission of photons in silicon nanowires. Our main finding is that a one to two orders of magnitude change in spontaneous emission time occurs due to two…

Mesoscale and Nanoscale Physics · Physics 2017-07-25 Daryoush Shiri , Amit Verma , C. R. Selvakumar , M. P. Anantram

Atomic monolayers of transition metal dichalcogenides represent an emerging material platform for the implementation of ultra compact quantum light emitters via strain engineering. In this framework, we discuss experimental results on…

Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-B\"{u}ttiker approach for ballistic transport…

Materials Science · Physics 2014-03-04 Mahdi Ghorbani-Asl , Stefano Borini , Agnieszka Kuc , Thomas Heine

Strain engineering can modulate the material properties of two-dimensional (2D) semiconductors for electronic and optoelectronic applications. Recent theory and experiments have found that uniaxial tensile strain can improve the electron…

Optical and electrical properties of two-dimensional transition metal dichalcogenides (TMDCs) grown by chemical vapor deposition (CVD) are strongly determined by their microstructure. Consequently, the visualization of spatial structural…