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Monolayer group VI transition metal dichalcogenides have recently emerged as semiconducting alternatives to graphene in which the true two-dimensionality (2D) is expected to illuminate new semiconducting physics. Here we investigate…
Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…
LaB6 has been used as a commercial electron emitter for decades. Despite the large number of studies on the work function of LaB6, there is no comprehensive understanding of work function trends in the hexaboride materials family. In this…
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…
Low dimensional ferroelectrics are highly desired for applications and full of exotic physics. Here a functionalized MXene Hf$_2$CF$_2$ monolayer is theoretically studied, which manifests a nonpolar to polar transition upon moderate biaxial…
Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen…
Two dimensional multiferroics inherit prominent physical properties from both low dimensional materials and magnetoelectric materials, and can go beyond their three dimensional counterparts for their unique structures. Here, based on…
Despite ample evidence of their influences on the transport properties of two-dimensional solids, the interrelations of reduced symmetry, electronic and thermal transport, have rarely being discussed in the context of thermoelectric…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…
Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
Transition metal dihalides (MX$_2$, M= transition metal, X= halide) have attracted much attention recently due to their intriguing low-dimensional magnetic properties. Particular focus has been placed in this family in the context of…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
Multiferroic (MF) devices based on simultaneous ferroelectric and ferromagnetic phenomena are considered to be promising candidates for future bi-functional micro/nano-electronics. The multiferroic phenomena in two-dimensional materials is…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…