Related papers: Engineering Interfacial Charge Transfer through Mo…
Two-dimensional (2D) ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices. Yet, 2D materials with intrinsic ferromagnetism are scarce. High-throughput first-principles simulations…
A 2D electron gas system in an oxide heterostructure serves as an important playground for novel phenomena. Here, we show that, by using fractional delta-doping to control the interface's composition in LaxSr1-xTiO3/SrTiO3 artificial oxide…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit.…
Two dimensional materials such as graphene and transition metal dichalcogenides (TMDs) are promising for optical modulation, detection, and light emission since their material properties can be tuned on-demand via electrostatic doping. The…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Transition metal dichalcogenide (TMD) bilayers are a new class of tunable moir\'e systems attracting interest as quantum simulators of strongly-interacting electrons in two dimensions. In particular, recent theory predicts that the…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
Two-dimensional materials (2DMs) have been widely investigated because of their potential for heterogeneous integration with modern electronics. However, several major challenges remain, such as the deposition of high-quality dielectrics on…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
Work function-mediated charge transfer in graphene/$\alpha$-RuCl$_3$ heterostructures has been proposed as a strategy for generating highly-doped 2D interfaces. In this geometry, graphene should become sufficiently doped to host surface and…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss…
The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
Unlike Si, 2-dimensional (2D) Transition Metal Dichalcogenides (TMDs) offer atomically thin channels for carrier transport in FETs. Despite advantages like superior gate control, steep sub-threshold swing and high carrier mobility offered…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
Tailoring the optical properties and electronic doping in transition metal dichalcogenides (TMDs) is a central strategy for developing innovative systems with tunable characteristics. In this context, pyroelectric materials, which hold the…
To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…