Related papers: Surface Termination and Band Alignment in 2D Heter…
Transition metal dichalcogenides (TMDs) are layered semiconducting van der Waal crystals and promising materials for a wide range of electronic and optoelectronic devices. Realizing practical electrical and optoelectronic device…
Layered two-dimensional (2-D) semiconductors can be combined with other low-dimensional semiconductors to form non-planar mixed-dimensional van der Waals (vdW) heterojunctions whose charge transport behavior is influenced by the…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Moir\'e superlattices in transition metal dichalcogenide (TMD) heterostructures can host novel correlated quantum phenomena due to the interplay of narrow moir\'e flat bands and strong, long-range Coulomb interactions1-5. However,…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…
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…
Electrical and optical characterization of two-dimensional/three-dimensional (2D/3D) p-molybdenum disulfide/n-gallium nitride (p-MoS2/n-GaN) heterojunction diodes are reported. Devices were fabricated on high-quality, large-area p-MoS2…
We derive the boundary conditions for MoS$_2$ and similar transition-metal dichalcogenide honeycomb (2H polytype) monolayers with the same type of $\mathbf{k}\!\cdot\!\mathbf{p}$ Hamiltonian within the continuum model around the K points.…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
Monolayer V2O3, a two-dimensional magnetic topological insulator with intrinsic ferromagnetic order and a nontrivial band gap, offers a promising platform for realizing quantum anomalous Hall (QAH) states. Using first-principles density…
Two-dimensional heterostructure of WSe2/MoS2 atomic layers has unique piezoelectric characteristics which depends on the number of atomic layer, stacking type, and interlayer interaction size. The van der Waals heterostructure of p- and…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Recently emerging large-area single-layer MoS2 grown by chemical vapor deposition has triggered great interest due to its exciting potential for applications in advanced electronic and optoelectronic devices. Unlike gapless graphene, MoS2…
The new generation of two-dimensional (2D) materials has shown a broad range of applications for optical and electronic devices. Understanding the properties of these materials when integrated with the more traditional three-dimensional…
Bismuth ferrite, BiFeO3, is a multiferroic solid that is attracting increasing attention as a potential photocatalytic material, because the ferroelectric polarisation enhances the separation of photogenerated carriers. With the motivation…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
Near-field optical microscopy can be used as a viable route to understand the nanoscale material properties below the diffraction limit. On the other hand, atomically thin two-dimensional (2D) transition metal dichalcogenides (TMDs) are the…
We reveal by first-principles calculations that the interlayer binding in a twisted MoS2/MoTe2 heterobilayer decreases with increasing twist angle, due to the increase of the interlayer overlapping degree, a geometric quantity describing…
Lateral in-plane heterostructures enable precise control of electronic properties and quantum effects in 2D materials. However, their periodic synthesis is challenging because it requires precise control to maintain sharp, coherent…
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…