Related papers: High-Throughput Computational Screening of Two-Dim…
In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Electronic and optoelectronic applications of two-dimensional (2D) semiconductors demand precise control over material quality, including thickness, composition, doping, and defect density. Conventional benchmarking methods (e.g., charge…
We introduce the first systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
Reliable and precise measurements of the relative energy of band edges in semiconductors are needed to determine band gaps and band offsets, as well as to establish the band diagram of devices and heterostructures. These measurements are…
Two-dimensional (2D) semiconductors provide a unique opportunity for optoelectronics due to their layered atomic structure, electronic and optical properties. To date, a majority of the application-oriented research in this field has been…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
Two-dimensional (2D) semiconductors have emerged as leading candidates for the development of low-power and multifunctional computing applications, thanks to their qualities such as layer-dependent band gap tunability, high carrier…
Band gap of monolayer and few layers in two dimensional (2D) semiconductors has usually been measured by optical probing such as photoluminescence (PL). However, if their exfoliated thickness is as large as a few nm (multilayer over ~5L),…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
We present a deep learning approach to extract physical parameters (e.g., mobility, Schottky contact barrier height, defect profiles) of two-dimensional (2D) transistors from electrical measurements, enabling automated parameter extraction…
Two-dimensional (2D) semiconductors are widely recognized as attractive channel materials for low-power electronics. However, an unresolved challenge is the integration of high-quality, ultrathin high-\k{appa} dielectrics that fully meet…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…