Related papers: A Metastable Pentagonal 2D Material Synthesized by…
Low-symmetry Penta-PdPSe with intrinsic in-plane anisotropy synthesized successfully [(P. Li et al., Adv. Mater., 2102541, (2021)]. Motivated by this experimental discovery, we investigate the structural, mechanical, electronic, optical and…
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…
Two-dimensional (2D) palladium ditelluride (PdTe2) and platinum ditelluride (PtTe2) are two Dirac semimetals which demonstrate fascinating quantum properties such as superconductivity, magnetism and topological order, illustrating promising…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Single-layer pentagonal materials are an emerging family of two-dimensional (2D) materials that could exhibit novel properties due to the building blocks being pentagons instead of hexagons as in numerous 2D materials. Based on our recently…
Hexagonal Si2Te2 monolayers (ML-Si2Te2) were predicted to show strain-dependent band-crossover between semiconducting and room-temperature quantum spin Hall phases. However, investigations on this artificial two-dimensional (2D) material…
The theoretical discovery of new and stable 2D penta materials has stimulated the technological advancement due to the anticipated exotic properties of such structure, including the recent $\alpha$ phase and $\beta$ phase of penta-NiPS…
Two-dimensional (2D) heterojunctions display a remarkable potential for application in high performance, low power electro-optical systems. p-n junctions based on vertically stacked heterostructures have shown very promising performance as…
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-organic materials with a series of favorable functional…
Two-dimensional (2D) transition metal dichalcogenides MX2 (M = Mo, W, X = S, Se, Te) attracts enormous research interests in recent years. Its 2H phase possesses an indirect to direct bandgap transition in 2D limit, and thus shows great…
Stacked van der Waals heterostructures based on transition metal dichalcogenides (TMDs) exhibit a rich variety of exotic interfacial phenomena. Substituting one component with an organic semiconductor (OSC) enables the design of hybrid…
Ultrathin semiconductors present various novel electronic properties. The first experimental realized two-dimensional (2D) material is graphene. Searching 2D materials with heavy elements bring the attention to Si, Ge and Sn. 2D buckled…
The discovery of new and stable two-dimensional (2D) materials with exotic properties is essential for technological advancement. Inspired by the recently reported penta-PdPSe, we proposed penta-NiPS as a new member of the penta-2D…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
The lattice mismatch between interesting 2D materials and commonly available 3D substrates is one of the obstacles in the epitaxial growth of monolithic 2D/3D heterostructures, but a number of 2D materials have not yet been considered for…
Monolayer (ML) transition-metal dichalcogenides exist in different phases, such as the hexagonal (2H) and distorted octahedral or monoclinic (1T') phases. The different structures show vastly different properties. For example, the 2H MoTe2…
Since the discovery of graphene, two-dimensional (2D) materials have paved a new routine for designing high-performance nanoelectronic devices. To facilitate the device applications, there are three key requirements for a material: sizeable…
Pentagon is one of the most beautiful geometric structures in nature, but it is rarely seen simply because five-fold symmetry is mathematically forbidden in a 2D or 3D periodic lattices. Fortunately, pentagon as a structural element is…
We apply an alloying strategy to single-layer PtN$_2$ and PtP$_2$, aiming to obtain a single-layer Pt-P-N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…