相关论文: Influence of Se doping in recently synthesized NaI…
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poissons ratio), electronic, optical, and…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
Previous investigations of 4$H_b$-TaS$_{2-2x}$Se$_{2x}$ mainly focused on the direct competition between superconductivity and charge density wave (CDW). However, the superconductivity itself, although has been prominently enhanced by…
SnSe is a topical thermoelectric material with a low thermal conductivity which is linked to its unique crystal structure. We use low-temperature heat capacity measurements to demonstrate the presence of two characteristic vibrational…
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
Although SbSe2-based layered compounds have been predicted to be high-performance thermoelectric materials and topological materials, most of these compounds obtained experimentally have been insulators so far. Here, we present the effect…
As-deposited and unencapsulated GeSe$_{1-x}$Te$_x$ ($x = 0, 0.25$) 3-$\mu$m-thick amorphous films on Si(001) were obtained via the co-evaporation technique to study the effect of selenium (Se) substitution for tellurium (Te) on the GeSe…
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
We have investigated Se substitution effect to superconductivity of an optimally-doped BiS2-based superconductor Eu0.5La0.5FBiS2. Eu0.5La0.5FBiS2-xSex samples with x = 0-1 were synthesized. With increasing x, in-plane chemical pressure is…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…
Boron rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical and mechanical properties of recently synthesized boron…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
We report the Se substitution effects on the crystal structure, superconducting properties, and valence states of self-doped BiCh2-based compound CeOBiS2-xSex. Polycrystalline CeOBiS2-xSex samples with x = 0-1.0 were synthesized. For x =…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…