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As a new type of quantum matter, Dirac node line (DNL) semimetals are currently attracting widespread interest in condensed matter physics and material science. The DNL featured by a closed line consisting of linear band crossings in the…
Owing to the promising optoelectronic and thermoelectric properties of two-dimensional (2D) group III-VI materials (MXs), their nanoribbons (NRs) have attracted notable attention as an emerging class of quasi-one-dimensional (quasi-1D)…
In this paper we report an in situ electrochemical Sum-/Difference Frequency Generation (SFG/DFG) spectroscopy investigation of the adsorption of nitrile and CN -- from the ionic liquid 1-butyl-1-methyl-pyrrolidinium…
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
We performed optical studies on CaFeAsF single crystals, a parent compound of the 1111-type iron-based superconductors that undergoes a structural phase transition from tetragonal to orthorhombic at $T_s$ = 121 K and a magnetic one to a…
By combining density functional theory and nonequilibrium Green's function, we study the electronic and transport properties of monolayer black phosphorus nanoribbons (PNRs). First, we investigate the band-gap of PNRs and its modulation by…
Mn has been found to self-assemble into atomic chains running perpendicular to the surface dimer reconstruction on Si(001). They differ from other atomic chains by a striking asymmetric appearance in filled state scanning tunneling…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
Dirac states hosted by Sb/Bi square nets are known to exist in the layered antiferromagnetic AMnX$_2$ (A = Ca/Sr/Ba/Eu/Yb, X=Sb/Bi) material family the space group to be P4/nmm or I4/mmm. In this paper, we present a comprehensive study of…
Silicon is one of the most promising anode materials for Lithium-ion batteries. Silicon endures volume changes upon cycling, which leads to subsequent pulverization and capacity fading. These drawbacks lead to a poor lifespan and hamper the…
3D Dirac semimetals are an emerging class of materials that possess topological electronic states with a Dirac dispersion in their bulk. In nodal-line Dirac semimetals, the conductance and valence bands connect along a closed path in…
We investigate the adsorption sites of $3d$ transition metal (TM) adatoms by means of low-temperature scanning tunneling microscopy and spectroscopy. Co and Ni adatoms were adsorbed on two types of graphene on SiC(0001), i.e. pristine…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…
Dirac semimetals (DSMs), characterized by linear dispersion relations in their electronic band structure, have gained prominence due to their unique topological features and potential applications in electronic devices. Through systematic…
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of…
Superconductors with non-trivial band topology are emerging as one of the best avenues to study quantum anomalies and experimental realization of Majorana Fermions. This article reports the successful crystal growth of superconducting SnAs,…
We study theoretically two-dimensional single-crystalline sheets of semiconductors that form a honeycomb lattice with a period below 10 nm. These systems could combine the usual semiconductor properties with Dirac bands. Using atomistic…
Molecular alignment underpins optical, mechanical, and thermal properties of materials, however, its direct measurement from volumes with micrometer dimensions is not accessible, especially, for structurally complex bio-materials. How the…
A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne exhibits metallic property, the nanoribbons of…