Related papers: Probing complex stacking in a layered material via…
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
Laser excitation has emerged as an effective tool for probing microscopic interactions and manipulating phases of matter. Among charge density wave (CDW) materials, 1T-TaS2 has garnered significant attention due to its diverse stacking…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
Recent experiments on trilayer transition-metal dichalcogenide heterostructures have revealed the rich behavior of dipolar excitons. Motivated by these experimental observations, we investigate the collective dynamics of planar quantum…
Layered transition metal dichalcogenides (TMDCs) host a plethora of interesting physical phenomena ranging from charge order to superconductivity. By introducing magnetic ions into 2H-NbS$_2$, the material forms a family of magnetic…
The wave-like nature of electrons is evident from quantum interference effects observed during the photoemission process. When there are different nuclei in the unit cell of a crystal and/or structural distortions, photo-electron…
The interlayer quasi-chemical-bonding (QCB) interactions of two-dimensional (2D) layered materials promote the research field of interlayer-engineering and cause interlayer charge density redistributions (ICDRs). The ICDRs have been…
Based on first-principles calculations, we systematically study the electronic, dielectric, and plasmonic properties of two-dimensional (2D) electride materials X$_2$N (X=Ca, Sr). We show that both Ca$_2$N and Sr$_2$N are stable down to…
The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…
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…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Stacking monolayers of transition metal dichalcogenides (TMDs) has led to the discovery of a plethora of new exotic phenomena, resulting from moir\'e pattern formation. Due to the atomic thickness and high surface-to-volume ratio of…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Understanding how microscopic interactions control macroscopic phase transitions is central to quantum materials, where charge density waves (CDWs), Mott states, and superconductivity often compete. In $1T$-TaS$_2$, this competition is tied…
We investigate a simplified continuum model of a twisted homotrilayer TMD with negligible next-nearest layer couplings. We systematically analyze band structure and topology of various stacking configurations in a twist angle range from…
A new frontier in condensed matter physics is to stack atomically thin layered-materials with different properties and create intriguing phenomena which do not exist in any of the constituent layers. Transition metal dichalcogenide…