相关论文: Vacancies and dopants in two-dimensional tin monox…

Hole doping in Nd${}_{2}$NiO${}_{4.00}$ can be either achieved by substituting the trivalent Nd atoms by bivalent alkaline earth metals or by oxygen doping, yielding Nd${}_{2}$NiO${}_{4+\delta}$. In this study, we investigated the interplay…

Theoretical work has suggested that monolayer MoS2 doped with Mn should behave as a two-dimensional dilute magnetic semiconductor, which would open up possibilities for spintronic applications, device physics, and novel ground states. The…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

The structural, electronic, and optical properties of metal (Si, Ge, Sn, and Pb) mono- and co-doped anatase TiO$_{2}$ nanotubes are investigated, in order to elucidate their potential for photocatalytic applications. It is found that Si…

In this letter, the effect of four types of defects (ONout, ONin, VNout and VNin) on the structural, electronic and magnetic properties of MoSi2N4 monolayer were investigated using first-principles calculations. The calculated results…

The spectral properties of a one-dimensional (1D) single-chain Mott insulator Sr$_2$CuO$_{3}$ have been studied in angle-resolved photoemission and optical spectroscopy, at half filling and with small concentrations of extra charge doped…

Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…

Superconductivity with $T_c \approx 15K$ was recently found in doped NdNiO$_2$. The Ni$^{1+}$O$_2$ layers are expected to be Mott insulators so hole doping should produce Ni$^{2+}$ with $S=1$, incompatible with robust superconductivity. We…

The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…

The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Using density functional theory, we systematically…

X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a non-uniform distribution of oxygen holes in a La2NiO4 - La2CuO4 (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with Tc…

Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…

Gas molecule doping on the topological insulator Bi2 Se3 surface with existing Se vacancies is investigated using first-principles calculations. Consistent with experiments, NO2 and O2 are found to occupy the Se vacancy sites, remove…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

Two-dimensional (2D) tin monoxide (SnO) has attracted much attention owing to its distinctive electronic and optical properties, which render itself suitable as a channel material in field effect transistors (FETs). However, upon contact…

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…

Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…

Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…

First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…