Related papers: High-throughput computational characterization of …
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
The tunability of materials properties by light promises a wealth of future applications in energy conversion and information technology. Strongly correlated materials such as transition-metal dichalcogenides (TMDCs) offer optical control…
Two-dimensional materials are expected to play an important role in next-generation electronics and optoelectronic devices. Recently, twisted bilayer graphene and transition metal dichalcogenides have attracted significant attention due to…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
Two-dimensional semiconducting transition metal dichalcogenides (TMDCs) like molybdenum disulfide (MoS2) are generating significant excitement due to their unique electronic, chemical, and optical properties. Covalent chemical…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The optical emission efficiency of two dimensional layered transition metal dichalcogenides (TMDs) is one of the most important parameter that affects their optoelectronic performance. Optimization of growth parameters of chemical vapor…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
Charge density waves (CDWs) in transition metal dichalcogenides are the subject of growing scientific interest due to their rich interplay with exotic phases of matter and their potential technological applications. Here, using density…
In recent years, layered transition-metal dichalcogenides (TMDs) have attracted considerable attention because of their rich physics; for example, these materials exhibit superconductivity, charge density waves, and the valley Hall effect.…
Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…
The two dimensional layered transition metal dichalcogenides provide new opportunities in future valley based information processing and also provide ideal platform to study excitonic effects. At the center of various device physics toward…
Two-dimensional (2D) transition metal nitrides (TMNs) are new members in the 2D materials family with a wide range of applications. Particularly, highly crystalline and large area thin films of TMNs are potentially promising for…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…