相关论文: Extraordinary cation-replace-cation antisite defec…

We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy…

The individual building blocks of van der Waals (vdW) heterostructures host fascinating physical phenomena, ranging from ballistic electron transport in graphene to striking optical properties of MoSe2 sheets. The presence of bonded and…

We report bulk superconductivity at 2.5K in LaO0.5F0.5BiSe2 compound through the DC magnetic susceptibility and electrical resistivity measurements. The synthesized LaO0.5F0.5BiSe2 compound is crystallized in tetragonal structure with space…

As implemented in the commercialized device modeling software, the four-state nonradiative multi-phonon model has attracted intensive attention in the past decade for describing the physics in negative bias temperature instability (NBTI)…

Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their…

Magnetism in doped transition metal dichalcogenide monolayers and van der Waals interfaced materials have motivated the search for sustainable magnetic states at the nanoscale with the prospect of building devices for spintronics…

Superatomic crystals are composed of discrete modular clusters that emulate the role of atoms in traditional atomic solids$^{1-4}$. Owing to their unique hierarchical structures, these materials are promising candidates to host exotic…

We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi$_4$I$_4$). Our transport measurements after annealing at different temperatures show that the resistivity of Bi$_4$I$_4$ depends on…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

Here we report further investigation on the thermodynamic, and transport properties, and the first assessment of theoretical calculations for the BiS2-layered Bi3O2S3 superconductor. The polycrystalline sample is synthesized with the…

Transition metal dichalcogenides have received much attention in the past decade not only due to the new fundamental physics, but also due to the emergent applications in these materials. Currently chalcogenide deficiencies in TMDs are…

Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with favorable low-temperature synthesis conditions. Despite…

We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…

Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…

The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…

The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…

Bi2Se3 is one of a handful of known topological insulators. Here we show that copper intercalation in the van der Waals gaps between the Bi2Se3 layers, yielding an electron concentration of ~ 2 x 10^20cm-3, results in superconductivity at…

Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…

Resistive and magnetization properties have been measured in BiS$_2$-based samples CeO$_{1-x}$F$_{x}$BiS$_{2}$ with a systematic substitution of O with F (0 $<$ x $<$ 0.6). In contrast to the band structure calculations, it is found that…