Related papers: Precise Layer-Dependent Electronic Structure of MB…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
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…
Large area epitaxy of two-dimensional (2D) layered materials with high material quality is a crucial step in realizing novel device applications based on 2D materials. In this work, we report high-quality, crystalline, large-area gallium…
Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of {\pi}-conjugation. Besides the {\pi}-{\pi} conjugation, there exists hyperconjugation…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Alternate stacking of a highly conducting metallic layer with a magnetic triangular layer found in delafossite PdCrO2 provides an excellent platform for discovering intriguing correlated quantum phenomena. Thin film growth of the material…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
Bilayer two-dimensional (2D) van der Waals (vdW) materials are attracting increasing attention due to their predicted high quality electronic and optical properties. Here we demonstrate dense, selective growth of WSe2 bilayer flakes by…
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor…
We studied the band gap of {\beta}-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradient approximation (GGA), GGA+U, GW and the hybrid…
Monolayer Molybdenum disulfide (MoS2), a two-dimensional crystal with a direct bandgap, is a promising candidate for 2D nanoelectronic devices complementing graphene. There have been recent attempts to produce MoS2 layers via chemical and…
Atomically thin circuits have recently been explored for applications in next-generation electronics and optoelectronics and have been demonstrated with two-dimensional lateral heterojunctions. In order to form true 2D circuitry from a…
Molecular beam epitaxy is used to grow TiSe2 ultrathin films on graphitized SiC(0001) substrate. TiSe2films proceed via a nearly layer-by-layer growth mode and exhibit two dominant types of defects, identified as Se vacancy and…
InSe, a newly rediscovered two-dimensional (2D) semiconductor, possesses superior electrical and optical properties as a direct bandgap semiconductor with high mobility from bulk to atomically thin layers, drastically different from…
The monolayer WSe2 is interesting and important for future application in nanoelectronics, spintronics and valleytronics devices, because it has the largest spin splitting and longest valley coherence time among all the known monolayer…
Layered quasi-two-dimensional transition metal dichalcogenides (TMDCs), which can be readily made in ultrathin films, offer excellent opportunities for studying how dimensionality affects electronic structure and physical properties. Among…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…