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We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…

Mesoscale and Nanoscale Physics · Physics 2013-09-12 Hannu-Pekka Komsa , Arkady V. Krasheninnikov

Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…

Materials Science · Physics 2015-05-20 K. H. Michel , S. Costamagna , F. M. Peeters

The nonequilibrium total dielectric function lends itself to a simple and general method for calculating the inelastic collision term in the electron Boltzmann equation for scattering from a coupled mode system. Useful applications include…

Condensed Matter · Physics 2007-05-23 B. A. Sanborn

Transition metal dichalcogenides (TMDCs) monolayers, as two-dimensional (2D) direct bandgap semiconductors, hold promise for advanced optoelectronic and photocatalytic devices. Interaction with three-dimensional (3D) metals, like Au,…

Mesoscale and Nanoscale Physics · Physics 2024-04-16 Tao Yang , Stephan Sleziona , Erik Pollmann , Eckart Hasselbrink , Peter Kratzer , Marika Schleberger , R. Kramer Campen , Yujin Tong

We investigate the interactions of photoexcited carriers with lattice vibrations in thin films of the layered transition metal dichalcogenide (TMDC) WSe$_2$. Employing femtosecond electron diffraction with monocrystalline samples and first…

Mesoscale and Nanoscale Physics · Physics 2017-07-26 Lutz Waldecker , Roman Bertoni , H. Hübener , Thomas Brumme , Thomas Vasileiadis , Daniela Zahn , Angel Rubio , Ralph Ernstorfer

Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…

Strongly Correlated Electrons · Physics 2025-07-21 David J. Abramovitch , Jennifer Coulter , Sophie Beck , Andrew Millis

Two-dimensional Transition-Metal Dichalcogenides (TMDs) are of great interest for second harmonic (SH) generation due to their large second-order susceptibility, atomically thin structure, and relaxed phase-matching conditions. TMDs are…

Electron-phonon scatterings in solid-state systems are pivotal processes in determining many key physical quantities such as charge carrier mobilities and thermal conductivities. Here, we report on the direct probing of phonon mode specific…

Mesoscale and Nanoscale Physics · Physics 2022-03-24 Duk Hyun Lee , Sang-Jun Choi , Hakseong Kim , Yong-Sung Kim , Suyong Jung

Metallic transition metal dichalcogenides like tantalum diselenide (TaSe$_{2}$) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is…

Electric dipole radiation can be controlled by coherent optical feedback, as has previously been studied by modulating the photonic environment for point dipoles placed both in optical cavities and near metal mirrors. In experiments…

Mesoscale and Nanoscale Physics · Physics 2020-02-05 Christopher Rogers , Dodd Gray , Nathan Bogdanowicz , Takashi Taniguchi , Kenji Watanabe , Hideo Mabuchi

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

Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have recently attracted tremendous interest as potential valleytronic and nano-electronic materials, in addition to being well-known as excellent lubricants in the bulk.…

Patterning and defect engineering are key methods to tune 2D materials' properties. However, generating 2D periodic patterns of point defects in 2D materials has been elusive until now, despite the well-established methods for creating…

We study the thermoelectric properties of bulk $MoSe_2$ within relaxation time approximation including electron-phonon and ionized impurity interactions using first-principles calculations at room temperatures. The anisotropy of this…

Materials Science · Physics 2022-08-30 Md Golam Rosul , Mona Zebarjadi

Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…

Mesoscale and Nanoscale Physics · Physics 2018-01-31 Salvador Barraza-Lopez , Thaneshwor P. Kaloni , Shiva P. Poudel , Pradeep Kumar

We show that the magnetic response of atomically thin materials with Dirac spectrum and spin-orbit interactions can exhibit strong dependence on electron-electron interactions. While graphene itself has a very small spin-orbit coupling,…

Mesoscale and Nanoscale Physics · Physics 2020-07-24 Sanghita Sengupta , Madalina I. Furis , Oleg P. Sushkov , Valeri N. Kotov

The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…

Mesoscale and Nanoscale Physics · Physics 2017-04-05 Ursula Wurstbauer , Bastian Miller , Eric Parzinger , Alexander W. Holleitner

Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…

Two-dimensional (2D) transition metal dichalcogenide (TMD) nanosheets exhibit remarkable electronic and optical properties. The 2D features, sizable bandgaps, and recent advances in the synthesis, characterization, and device fabrication of…

Materials Science · Physics 2015-02-04 Xin Zhang , Xiao-Fen Qiao , Wei Shi , Jiang-Bin Wu , De-Sheng Jiang , Ping-Heng Tan

Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…

Materials Science · Physics 2022-01-05 Shihui Zhao , Bowen Li , Yuzheng Guo , Huanglong Li