Related papers: High-Throughput Computational Screening of Two-Dim…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
The environment contributes to the screening of Coulomb interactions in two-dimensional semiconductors. This can potentially be exploited to tailor material properties as well as for sensing applications. Here, we investigate the tuning of…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…
Two-dimensional (2D) crystalline semiconductors hold promise for next-generation electronic devices due to its atomical thickness and consequent properties. Despite years of search, literature-reported 2D semiconductors commonly suffered…
Van der Waals (vdW) semiconductors are attractive for highly scaled devices and heterogeneous integration since they can be isolated into self-passivated, two-dimensional (2D) layers that enable superior electrostatic control. These…
Two-dimensional (2D) materials have attracted a great deal of interest in recent years. This family of materials allows for the realization of versatile electronic devices and holds promise for next-generation (opto)electronics. Their…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Thanks to their unique properties single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially…
Two-dimensional topological materials (TMs) have a variety of properties that make them attractive for applications including spintronics and quantum computation. However, there are only a few such experimentally known materials. To help…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
We derive and validate a quantitative analytical model of the near-field electrostatic effects in the vicinity (>=3\AA) of two-dimensional (2D) materials. In solving the Poisson equation of a near-planar point charge ansatz for the…
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…
Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…