相关论文: Native point defects and low $p$-doping efficiency…

Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…

We study the native charge compensation effect in Mg doped GaN nanorods (NRs), grown by Plasma Assisted Molecular Beam Epitaxy (PAMBE), using Raman, photoluminescence (PL) and X-ray photoelectron spectroscopies (XPS). The XPS valence band…

Most superconducting materials exhibit a vanishing density of states at the Fermi level and Anderson's theorem posits that the superconducting gap is robust against nonmagnetic disorder. Although dilute magnetic impurities lead to localized…

With the relatively high critical temperature (Tc) of 39 K1 and the high critical current density (Jc) of > 100000 A/cm2 in moderate fields, magnesium diboride (MgB2) superconductors could offer the promise of important large-scale and…

The electronic structure of electron-doped polycrystalline Mg$_{1-x}$Al$_{x}$(B$_{1-y}$C$_{y}$)$_2$ was examined by electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) and first-principle…

Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

Perovskite SrTiO3 (STO) is an attractive photocatalyst for solar water splitting, but suffers from a limited photoresponse in the ultraviolet spectral range due to its wide band gap. By means of hybrid density functional theory…

The polymer (PBDTTT-c) p-doped with the molecular dopant (Mo(tfd-COCF3)3) exhibits a decline in transport properties at high doping concentrations, which limits the performance attainable through organic semiconductor doping. Scanning…

All-solid-state sodium batteries represent a promising next-generation energy storage technology, owing to cost-effectiveness and enhanced safety. Among solid electrolytes for solid-state sodium batteries, NASICON-structured Na3Zr2Si2PO12…

We report a theoretical investigation of effects of Mn and Co substitution in the transition metal sites of the kagome-lattice ferromagnet, Fe3Sn2. Herein, hole- and electron-doping effects of Fe3Sn2 have been studied by density-functional…

The electron-doping-driven collapse of the charge gap and staggered magnetization of the spin-orbit-assisted Mott insulator Sr$_{3}$Ir$_{2}$O$_{7}$ is explored via first-principles computational methods. In the antiferromagnetic phase, the…

The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…

The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…

We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…

In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…

We present a theory of interstitial Mn in Mn-doped ferromagnetic semiconductors. Using density-functional theory, we show that under the non-equilibrium conditions of growth, interstitial Mn is easily formed near the surface by a simple…

The discovery of graphene has put the spotlight on other layered materials including transition metal dichalcogenites (TMD) as building blocks for novel heterostructures assembled from stacked atomic layers. Molybdenum disulfide, MoS2, a…

We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the…

We have carried out ab-initio calculation and study of structural and electronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors using Density Functional Theory (DFT) based self consistent Tight binding Linear Muffin Tin…