Related papers: A new type of charged defect in amorphous chalcoge…
We derive a compact matrix expression for the linear thermal expansion coefficients (TECs) for a general orthorhombic system which relates the elastic properties and the integrated quantities based on deformation and mode dependent…
Transition metal dichalcogenide (TMD) heterostructures have emerged as promising platforms for realizing tunable Bose-Fermi mixtures. Their constituents are fermionic charge carriers resonantly coupled to long-lived bosonic interlayer…
We present a combined study of thermal expansion and resistance fluctuation spectroscopy measurements exploring the static and dynamic aspects of the charge-glass formation in the quasi-two-dimensional organic conductors…
The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…
Two-dimensional (2D) layered materials, transition metal dichalcogenides and black phosphorus, have attracted much interest from the viewpoints of fundamental physics and device applications. The establishment of new functionalities in…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…
Mechanical behaviors of bulk metallic glasses (BMGs) including heterogeneous and homogeneous deformation are interpreted by phenomenological shear transformation zones (STZs) model. Currently, information about STZs, i.e. size and density,…
Structural defects are widely regarded as detrimental to the optoelectronic properties of monolayer transition metal dichalcogenides, leading to concerted efforts to eliminate defects via improved materials growth or post-growth…
Hybrid heterostructure based phototransistors are attractive owing to their high gain induced by photogating effect. However, the absence of an in-plane built-in electric field in the single channel layer transistor results in a relatively…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
Structural defects in the molybdenum disulfide (MoS2) monolayer are widely known for strongly altering its properties. Therefore, a deep understanding of these structural defects and how they affect MoS2 electronic properties is of…
We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin…
Ultra-compact, low-loss, fast, and reconfigurable optical components, enabling manipulation of light by light, could open numerous opportunities for controlling light on the nanoscale. Nanostructured all-dielectric metasurfaces have been…
Many two-dimensional (2D) semiconductors represented by transition metal dichalcogenides have tunable optical bandgaps in the visible or near IR-range standing as a promising candidate for optoelectronic devices. Despite this potential,…
Gap opening remains elusive in copper chalcogenides (Cu$_{2}X$, $X$ = S, Se and Te), not least because Hubbard + $U$, hybrid functional and ${GW}$ methods have also failed. In this work, we elucidate that their failure originates from a…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
This work involves the local structural investigation of the samples using Extended X-ray Absorption Spectra (EXAFS) analysis to investigate structural changes due to the Ca and Mn-modified BaTiO3. TEM investigation of the crystal structure…