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It is well known that superconductivity in Fe-based materials is favoured under tetragonal symmetry, whereas competing orders such as spin-density-wave (SDW) and nematic orders emerge or are reinforced upon breaking the fourfold (C4)…
This investigation demonstrates that the pentagonal PdTe2 (penta-PdTe2) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by the bandgap of 1.75 eV and high hole mobility. Using density functional theory…
The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principles calculations, we systematically investigate the…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…
Monolayer vanadium ditelluride (VTe2) exhibits a 2\sqrt{3}*2\sqrt{3} charge density wave (CDW) order intertwined with a Mott-insulating state. However, the physical mechanisms driving the emergence of CDW order and Mott-insulating state are…
Colloidal two-dimensional lead chalcogenide nanocrystals represent an intriguing new class of materials that push the boundaries of quantum confinement by combining a crystal thickness down to the monolayer with confinement in the lateral…
Xenes, graphene-like two-dimensional (2D) monoelemental crystals with a honeycomb symmetry, have been the focus of numerous experimental and theoretical studies. In comparison, single-element 2D materials with a triangular lattice symmetry…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of…
The discovery of transparent electrodes led to the development of optoelectronic devices such as OLEDs, LCDs, touchscreens, IR sensors, etc. Since ITO has many drawbacks in respect of its production cost and limited transparency in IR,…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report…
Epitaxy forms the basis of modern electronics and optoelectronics. We report coherent atomically-thin superlattices, in which different transition metal dichalcogenide monolayers--despite large lattice mismatches--are repeated and…
CdTe is II-VI semiconductor material with excellent characteristics and has demonstrated promising potential for application in the photovoltaic field. The electronic properties of Cd43Te28 with microporous structures have been investigated…
Transition metal dichalcogenides (TMDs) are layered two-dimensional semiconductors explored for various optoelectronic applications, ranging from light-emitting diodes to single-photon emitters. To interact strongly with light, such devices…
The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N = 1, 2, ... 6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescence, and…
We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…
Strain engineering is a powerful strategy for tuning the optoelectronic properties in two-dimensional materials, yet the underlying mechanisms governing their strain response are often not fully elucidated. In this work, our first-principle…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…