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Optical properties of heterostructures composed of layered 2D materials, such as transition metal dichalcogenides (TMDs) and graphene, are broadly explored. Of particular interest are light-induced energy transfer mechanisms in these…
Semiconducting transition metal dichalcogenides (TMDs), such as MoSe$_2$ and WSe$_2$, exhibit unique optical and electronic properties. Vertical stacking of layers of one or more TMDs, to create heterostructures, has expanded the fields of…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, the electronic band structure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This work analyzes the…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the…
When combined into van der Waals heterostructures, transition metal dichalcogenide monolayers enable the exploration of novel physics beyond their unique individual properties. However, for interesting phenomena such as interlayer charge…
Two-dimensional (2D) in-plane heterostructures including compositionally graded alloys and lateral heterostructures with defined interfaces display rich optoelectronic properties and offer versatile platforms to explore one-dimensional…
Hybrid heterostructures based on bulk GaN and two-dimensional (2D) materials offer novel paths toward nanoelectronic devices with engineered features. Here, we study the electronic properties of a mixed-dimensional heterostructure composed…
In this work, we examine low-energy adsorption configurations of four dodecanuclear manganese single-molecule magnets [Mn$_{12}$O$_{12}$(O$_2$CR)$_{16}$(H$_2$O)$_4$] (Mn$_{12}$), where the ligand R being H, CH$_3$, CHCl$_2$ or C$_6$H$_5$,…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
In van der Waals heterostructures of two-dimensional transition-metal dichalcogenides (2D TMDCs) electron and hole states are spatially localized in different layers forming long-lived interlayer excitons. Here, we have investigated, from…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
Multilayer rhombohedral graphene (RG) has recently emerged as a new, structurally simple flat-band system, which facilitates the exploration of interaction-driven correlation states with highly ordered electron arrangements. Despite a…
Monolayer transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, owing to their strong excitonic responses and atomic thickness. Controlling their light emission electrically is a…
The recent synthesis of MoSi2N4 material, along with theoretical predictions encompassing the entire family of chemical analogs, has opened up a new array of low-dimensional materials for a diverse range of optoelectronics and photovoltaics…
Low-energy coherent transport and Goos-H\"{a}nchen (GH) lateral shift of valley electrons in planar heterojunctions composed of normal MoS$_2$ and ferromagnetic WS$_2$ monolayers are theoretically investigated. Two types of heterojunctions…
The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with substrate and electrode materials. Here, we use photoemission electron microscopy to investigate the real- and…
Two-dimensional transition metal dichalcogenides (TMDCs) have recently attracted attention due to their superlative optical and electronic properties. In particular, their extraordinary optical absorption and semiconducting band gap have…
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial…