All Outputs (21)

Interaction between pentacene molecules and monolayer transition metal dichalcogenides (2023)
Journal Article

Using first-principles calculations based on density-functional theory, we investigated the adsorption of pentacene molecules on monolayer two-dimensional transition metal dichalcogenides (TMD). We considered the four most popular TMDs, namely, MoS2,... Read More about Interaction between pentacene molecules and monolayer transition metal dichalcogenides.

A comprehensive study on the processing of Co:ZnO nanostructured ceramics: Defect chemistry engineering and grain growth kinetics (2022)
Journal Article

In this report, we present a systematic study on the preparation of Co:ZnO ceramics via a standard solid-state route from different Co precursors (Co3O4, CoO, and metallic Co) and atmospheres (O2 and Ar). Particular emphasis is given to defect chemis... Read More about A comprehensive study on the processing of Co:ZnO nanostructured ceramics: Defect chemistry engineering and grain growth kinetics.

Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples (2021)
Journal Article

The nature of the often reported room temperature ferromagnetism in transition metal doped oxides is still a matter of huge debate. Herein we report on room temperature ferromagnetism in high quality Co-doped ZnO (Zn1-xCoxO) bulk samples synthesized... Read More about Defect induced room temperature ferromagnetism in high quality Co-doped ZnO bulk samples.

Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces (2020)
Journal Article

Organic/inorganic hybrid interfaces play a prominent role in organic (opto)electronics, heterogeneous catalysis, sensors, and other current fields of technology. The performance of the related devices and processes depends critically on the nature an... Read More about Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces.

Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer (2020)
Journal Article

Two-dimensional molybdenum disulfide on graphene grown by chemical vapor deposition is a promising van der Waals system for applications in optoelectronics and catalysis. To extend the fundamental understanding of growth and intrinsic properties of m... Read More about Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer.

Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface (2019)
Journal Article

We studied the adsorption of 7,7,8,8-tetracyanoquinodimethane (TCNQ) on the Si(111)v7×v3 In surface, a known surface superconductor. Scanning tunneling microscopy shows the development of a surface-confined metal–organic network (SMON) where TCNQ mol... Read More about Surface structural phase transition induced by the formation of metal–organic networks on the Si(111)-v7×v3-In surface.

The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111) (2019)
Journal Article

Interfaces between polycyclic p-electron systems and metals play prominent roles in organic or graphene-based (opto)electronic devices, in which performance-related parameters depend critically on the properties of metal/semiconductor contacts. Here,... Read More about The Molecule-Metal Bond of Alternant versus Nonalternant Aromatic Systems on Coinage Metal Surfaces: Naphthalene versus Azulene on Ag(111) and Cu(111).

Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain (2018)
Journal Article

Using first-principles calculations based on density-functional theory we systematically investigate the effect of applied strain on the stability and on the electronic and magnetic properties of monolayer phosphorene with single-atom vacancy. We con... Read More about Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain.

Commensurate versus incommensurate heterostructures of group-III monochalcogenides (2018)
Journal Article

First-principles calculations based on density-functional theory were performed to investigate heterostructures of group-III monochalcogenides (GaS, GaSe, InS, and InSe) and the effects of incommensurability on their electronic structures. We conside... Read More about Commensurate versus incommensurate heterostructures of group-III monochalcogenides.

Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting (2018)
Journal Article

N-type bismuth vanadate (BiVO4) has emerged as one of the most promising photoanodes for use in water-splitting photoelectrochemical cells in recent years. However, its photoelectrochemical properties may be further enhanced by optimizing its band ga... Read More about Experimental and Computational Investigation of Lanthanide Ion Doping on BiVO4 Photoanodes for Solar Water Splitting.

Multifunctional nanostructured Co-doped ZnO: Co spatial distribution and correlated magnetic properties (2018)
Journal Article

The correlation between the structural and magnetic properties of nanoparticulated Co-doped ZnO is reported and a kinetic-thermodynamic model for the processes of nucleation and growth of the nanoparticles is proposed.

Indium coverage of the Si(111)- 7×3 -In surface (2017)
Journal Article

The indium coverage of the Si(111)-v7×v3-In surface is investigated by means of x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Both experimental and theoretical results indicate that the In coverage is a... Read More about Indium coverage of the Si(111)- 7×3 -In surface.

Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory (2017)
Journal Article

The quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT) calculations were employed to investigate the structure and tautomeric equilibrium of epiclusianone, a polyisoprenylated benzophenone with interesting biological act... Read More about Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory.

Mechanical and electronic properties of SiC nanowires: An ab initio study (2017)
Journal Article

Using first-principles calculations, based on the density functional theory, we have investigated the mechanical and electronic properties of hydrogen-passivated 3C-, 2H-, 4H-, and 6H-SiC nanowires (NWs), analyzing the effects of the diameter on thes... Read More about Mechanical and electronic properties of SiC nanowires: An ab initio study.

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface (2017)
Journal Article

Using first-principles calculations based on density-functional theory (DFT), we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface.... Read More about The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface.

Distortion induced magnetic phase transition in cubic BaFeO 3 (2016)
Journal Article

The electronic and magnetic structures of cubic BaFeO3 (BFO) in the ferromagnetic (FM) and antiferromagnetic (AFM) states are studied using density functional theory (DFT) with the local spin density approximation (LSDA) and the generalized gradient... Read More about Distortion induced magnetic phase transition in cubic BaFeO 3.

Charge transport properties of bulk Ta3N5 from first principles (2016)
Journal Article

Tantalum nitride is considered a promising material for photoelectrochemical water splitting, however, its charge transport properties remain poorly understood. We investigated polaronic and band transport in Ta3N5 using first-principles calculatio... Read More about Charge transport properties of bulk Ta3N5 from first principles.

Optoelectronic properties ofTa3N5: A joint theoretical and experimental study (2014)
Journal Article

A joint theoretical and experimental study of the optoelectronic properties of Ta3N5 was conducted by means of ab initio calculations and ellipsometry measurements. Previous experimental work on Ta3N5 has not been conclusive regarding the direct or i... Read More about Optoelectronic properties ofTa3N5: A joint theoretical and experimental study.

Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study (2013)
Journal Article

Using ab initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCNR). Single (V C and V Si ) and double (V Si V Si and V Si V C) vacanc... Read More about Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: A nab initio study.

Intrinsic magnetism in nanosheets of SnO2: A first-principles study (2013)
Journal Article

We propose intrinsic magnetism in nanosheets of SnO2, based on first-principles calculations. The electronic structure and spin density reveal that p orbitals of the oxygen atoms, surrounding Sn vacancies, have a non-itinerant nature which gives birt... Read More about Intrinsic magnetism in nanosheets of SnO2: A first-principles study.