相关论文: Narrowing band gap chemically and physically: Cond…
Phosphorene, a two-dimensional (2D) analog of black phosphorous, has been a subject of immense interest recently, due to its high carrier mobilities and a tunable bandgap. So far, tunability has been predicted to be obtained with very high…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. In this work, strain effect on the electronic band structure of phosphorene was studied using first…
We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime.…
We investigate the tunneling conductance of Weyl semimetal with tilted energy dispersion by considering electron transmission through a p-n-p junction with one-dimensional electric and magnetic barrier. In the presence of both electric and…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
This study delves into the interaction between a monolayer of molybdenum disulfide (MoS$_2$) and a single Perylene Orange (PO) molecule, representative of inorganic and organic semiconductor materials, respectively. Investigation of the…
Combining magnetism and nontrivial band topology gives rise to quantum anomalous Hall (QAH) insulators and exotic quantum phases such as the QAH effect where current flows without dissipation along quantized edge states. Inducing magnetic…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
The pressure and temperature dependency of the electrical conductivity of poly(vinyl alcohol)/poly(vinyl pyrrolidone) (1/1, w/w) and poly(vinyl alcohol) and composites with dispersed nano-graphene platelets were studied. Above the critical…
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature…
The aromatic infrared Bands (AIBs) dominate the mid-infrared spectra of many galactic and extragalactic sources. These AIBs are generally attributed to fluorescent emission from aromatic molecules. Unified efforts from experimentalists and…
Aims. Due to the limitations of current computational technology, the fragmentation and isomerization products of vibrationally-excited polycyclic aromatic hydrocarbon (PAH) molecules and their derivatives are poorly studied. In this work,…
We perform Eliashberg calculations for magnon-mediated superconductivity in a normal metal, where the electron-magnon interaction arises from interfacial coupling to antiferromagnetic insulators. In agreement with previous studies, we find…
Recognized as important interstellar constituents, polycyclic aromatic hydrocarbons (PAHs) have been intensively studied in astrochemistry and their spectroscopy, thermodynamics, dynamics, and fragmentations are now amply documented. There…
The aviation industry aims to reduce CO2 emission by reducing energy consumption and benefitting from more electrical systems than those based on fossil fuels. The more electric aircraft (MEA) can take advantage of the drives based on wide…
Synthesizing a polarizable environment surrounding a low-dimensional metal to generate superconductivity is a simple theoretical idea that still awaits a convincing experimental realization. The challenging requirements are satisfied in a…