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Monolayer (1L) transition metal dichalcogenides (TMDs) provide a unique opportunity to control the valley degree of freedom of optically excited charge carriers due to the spin-valley locking effect. Despite extensive studies of the…
Application of transition metal dichalcogenides (TMDC) in photonic, optoelectronic or valleytronic devices requires the growth of continuous monolayers, heterostructures and alloys of different materials in a single process. We present a…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
The robust valorization of carbon dioxide (CO2) stays at the center of sustainable development. Since CO2 represents a low-energy compound, its transformation into commercially coveted products is cumbersome. In the present work, we report…
Despite ongoing research, the rational design of nontrivial topological semimetal surface states for the selective photocatalytic CO$_2$ conversion into valuable products remains full of challenges. Herein, we present the synthesis of…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Identifying materials hosting an excitonic insulator ground state has been one of the major pursuits in condensed matter physics in recent years. Promising candidates in transition metal chalcogenide compounds (TMC), including…
A promising path to realizing higher superconducting transition temperatures $T_c$ is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a…
We performed high-throughput density functional theory calculations of optical matrix elements between band edges across a diverse set of non-magnetic two-dimensional monolayers with direct band gaps. Materials were ranked as potential…
Extended efforts have been devoted to the study of strongly-interacting excitons and their dynamics, towards macroscopic quantum states of matter such as Bose-Einstein condensates of excitons and polaritons. Momentum-direct layer-hybridized…
The random-dimer model is probably the most popular model for a one-dimensional disordered system where correlations are responsible for delocalization of the wave functions. This is the primary model used to justify the insulator-metal…
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-property relationships across the chemical space. Here, we…
Development of cost-effective hydrogen evolution reaction (HER) catalysts with outstanding catalytic activity, replacing cost-prohibitive noble metal-based catalysts, is critical for practical green hydrogen production. A popular strategy…
The halide anions present in the electrolyte gradually improves the Faradaic efficiencies (FEs) of the multi-hydrocarbon (C2+) products for the electrochemical reduction of CO2 over copper (Cu) catalysts in the order of F- < Cl- < Br- < I-.…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
We study the effect of coupling an electronic reservoir to a Hubbard model and to a Dimer Hubbard Model. This is motivated by recent experiments on the effect of illumination on the insulator-metal transition in a vanadium oxides and…