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Two-dimensional (2D) materials van der Waals heterostructures (vdWHs) provides a revolutionary route towards high-performance solar energy conversion devices beyond the conventional silicon-based pn junction solar cells. Despite tremendous…
Second-order nonlinearity in solids gives rise to a plethora of unique physical phenomena ranging from piezoelectricity and optical rectification to optical parametric amplification, spontaneous parametric down-conversion, and the…
Understanding the growth mechanisms of two-dimensional (2D) van der Waals (vdW) heterostructures is of great importance in exploring their functionalities and device applications. A custom-built system integrating physical vapor deposition…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS$_2$), are emerging as promising materials for next-generation electronic devices. They have proved to be serious candidates for integration with…
Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
Two-dimensional transition metal dichalcogenides (TMDs) offer tunable optical and electronic properties, making them highly promising for next-generation optoelectronic devices. One effective approach to engineering these properties is…
2D MoS2 attracts increasing attention for its application in flexible electronics and photonic devices. For 2D material optoelectronic devices, light absorption of the molecularly thin 2D absorber would be one of the key limiting factors in…
The discovery of an ever increasing family of atomic layered magnetic materials, together with the already established vast catalogue of strong spin-orbit coupling (SOC) and topological systems, calls for some guiding principles to tailor…
Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…
Quantum spin Hall (QSH) insulator materials feature topologically protected edge states that can drastically reduce dissipation and are useful for the next-generation electronics. However, the nonvolatile control of topological edge state…
We present, here, advanced DFT-NEGF techniques that we have implemented in our ATOmistic MOdelling Solver, ATOMOS, to explore transport in novel materials and devices and in particular in van-der-Waals heterojunction transistors. We…
Stacking two-dimensional van der Waals (vdW) materials rotated with respect to each other show versatility for the study of exotic quantum phenomena. Especially, anisotropic layered materials have great potential for such twistronics…
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,…
The switchable optical and electrical properties of phase change materials (PCMs) are finding new applications beyond data storage in reconfigurable photonic devices. However, high power heat pulses are needed to melt-quench the material…
Stacking variations in quasi-2D materials can have an important influence on material properties, such as changing the topology of the band structure. Unfortunately, the weakness of van der Waals interactions makes it difficult to compute…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
We investigate a two-dimensional (2D) heterostructure consisting of few-layer direct bandgap ReS2, a thin h-BN layer and a monolayer graphene for application to various electronic devices. Metal-insulator-semiconductor (MIS)-type devices…