Related papers: A first-principles study of co-doping in lanthanum…

Luminescence in Ce doped materials corresponds to a transition from an excited state where the lowest Ce 5d level is filled to the ground state where a single 4f level is filled. We have performed theoretical calculations based on Density…

SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…

The mechanisms underlying the enhancement of magnetic anisotropies (MAs) of Sm ions, owing to valence electrons at the Sm site and the screened nuclear charges of ligands, are clarified using a detailed analysis of crystal fields (CF). In…

TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…

We investigate lanthanum (La) as an n-type dopant in the strain-stabilized tetragonal phase of SrSnO3 grown on GdScO3 (110) using a radical-based hybrid molecular beam epitaxy approach. Fully coherent, epitaxial films with atomically smooth…

Effects of electron doping on the BiS$_2$-based superconductors Sr$_{1-x}$La$_x$FBiS$_2$ ($0\le x\le 0.6$) have been investigated using the systematically synthesized polycrystals. The pristine compound is a band insulator with the BiS$_2$…

The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…

Doping cadmium oxide with rare earth (RE) elements is a way to control the band gap and enhance carrier concentration and mobility. This work presents how one of REs, europium, impacts performance of CdO/Si diode. The samples were grown…

CeO2 and Ce0.9Zr0.1O2 are prepared from the sol-gel method to investigate and compare their electrochemical properties for supercapacitor applications. Structural, morphological, and elemental studies have been done for CeO2 and…

Lanthanum and yttrium compounds with composition RE2M2O7 (RE=Y, La; M = Ti, Zr, Hf) have high density and high Z and can be doped with Ce onto the La and Y sites. This makes these compounds good candidates for Ce activated scintillator…

The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…

We investigate the compositional dependence of the total energy of the mixed crystals (Ga,Mn)As co-doped with As, Sn, and Zn. Using the ab initio LMTO-CPA method we find a correlation between the incorporation of acceptors (Mn, Zn) and…

The 5d-electron based BaIrO3 is a nonmetallic weak ferromagnet with a Curie temperature at Tc=175 K. Its largely extended orbitals generate strong electron-lattice coupling, and magnetism and electronic structure are thus critically linked…

The effects of chlorine (Cl) and zinc (Zn) co-doping on the electronic structure and optical properties of the zinc blende ({\gamma}) phase of copper iodide ({\gamma}-CuI) scintillator material are investigated by using first-principles…

We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…

Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated by recently-fabricated Sb monolayer, we…

The band gap of SrTiO$_{3}$ retards its photocatalytic application. Regardless narrowing the band gap of the anion doped SrTiO$_{3}$, the anion doping structures have low photoconversion efficiency. The co-cation dopings are used to modify…

The structural, electronic, lattice dynamics, electron-phonon coupling, and superconducting properties of the alkali-metal hydride RbH, metalized through electron-doping by the construction of the solid-solution Rb$_{1-x}$Sr$_x$H, are…

Electronic structures of the tetradymites, Bi$_2$Te$_3$, Bi$_2$Te$_2$Se and Bi$_2$Se$_3$, containing various dopants and vacancies, are studied using the first principles calculations methods. We focus on the possibility of formation of the…

Hyperdoping consists of the intentional introduction of deep-level dopants into a semiconductor in excess of equilibrium concentrations. This causes a broadening of dopant energy levels into an intermediate band between the valence and…