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Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…

Materials Science · Physics 2025-07-24 Arghya Ghosh , Subrata Jana , Manoar Hossain , Dimple Rani , Szymon Śmiga , Prasanjit Samal

Two-dimensional (2D) layered materials, whether in bulk form or reduced to just a single layer, have potential applications in spintronics and capacity for advanced quantum phenomena. A prerequisite for harnessing these opportunities lies…

Strongly Correlated Electrons · Physics 2024-04-04 Raju Baral , Amanda V. Haglund , Jue Liu , Alexander I. Kolesnikov , David Mandrus , Stuart Calder

Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…

Materials Science · Physics 2017-05-24 Daniele Stradi , Nick R. Papior , Mads Brandbyge

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between MoS2 bilayer to form various…

Mesoscale and Nanoscale Physics · Physics 2014-03-14 N. Lu , H. Y. Guo , L. Wang , X. J. Wu , X. C. Zeng

Confining materials to two-dimensional forms changes the behavior of electrons and enables new devices. However, most materials are challenging to produce as uniform thin crystals. Here, we present a new synthesis approach where crystals…

Van der Waals materials exhibit naturally passivated surfaces and can form versatile heterostructures, enabling observation of carrier transport mechanisms not seen in three-dimensional materials. Here we report observation of a "band…

The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…

Materials Science · Physics 2020-08-12 Shankar Dutt , Sukhjit Singh , A. Mahajan , Bindiya Arora , B. K. Sahoo

Quantum microscopes based on solid-state spin quantum sensors have recently emerged as powerful tools for probing material properties and physical processes in regimes not accessible to classical sensors, especially on the nanoscale. Such…

The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…

Materials Science · Physics 2026-01-28 DeAn Wei , Michael Zaiser , Jing Tang , Xu Zhang

Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic…

Mesoscale and Nanoscale Physics · Physics 2023-07-19 Kirsten Andersen , Simone Latini , Kristian S. Thygesen

Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…

Materials Science · Physics 2026-04-01 Soumyadip Hazra , Sraboni Dey , Arijit Kayal , Narendra Shah , Renjith Nadarajan , Joy Mitra

Realization of high-quality van der Waals (vdW) heterostructures with tailored properties by stacking two-dimensional (2D) layers requires atomically clean interfaces. Because of strong adhesion between the constituent layers, the vdW…

Mesoscale and Nanoscale Physics · Physics 2023-02-14 Chao Yan , Ya-Xin Zhao , Yi-Wen Liu , Lin He

Stacking orders and topological defects substantially influence the physical properties of 2D van der Waals (vdW) materials. However, the inherent features of 2D materials challenge the effectiveness of single characterization techniques in…

Two-dimensional materials and their van der Waals heterostructures enable a large range of applications, including label-free biosensing. Lattice mismatch and work function difference in the heterostructure material result in strain and…

Mesoscale and Nanoscale Physics · Physics 2021-11-19 Tetyana Ignatova , Sajedeh Pourianejad , Xinyi Li , Kirby Schmidt , Frederick Aryeetey , Shyam Aravamudhan , Slava V. Rotkin

Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…

Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…

Materials Science · Physics 2025-06-10 Francesco Macheda , Francesco Mauri , Thibault Sohier

The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…

Two-dimensional heterostructure of WSe2/MoS2 atomic layers has unique piezoelectric characteristics which depends on the number of atomic layer, stacking type, and interlayer interaction size. The van der Waals heterostructure of p- and…

Mesoscale and Nanoscale Physics · Physics 2019-12-13 Sheng Yu , Tikaram Neupane , Dulitha Jayakodige , Zhuo Yang

Van der Waals heterostructures have recently emerged as a new class of materials, where quantum coupling between stacked atomically thin two-dimensional (2D) layers, including graphene, hexagonal-boron nitride, and transition metal…

Mesoscale and Nanoscale Physics · Physics 2014-08-26 Xiaoping Hong , Jonghwan Kim , Su-Fei Shi , Yu Zhang , Chenhao Jin , Yinghui Sun , Sefaattin Tongay , Junqiao Wu , Yanfeng Zhang , Feng Wang

The diversity of 2D materials and their van der Waals (vdW) stacking presents a fertile ground for engineering novel multifunctional materials and quantum states of matter. This permits unique opportunities to tailor the electronic…

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