Related papers: Graphene-like conjugated pi-bond system in Pb1-xSn…

Chemical bond analysis for the topological insulator (TI) Bi2Se3 following valence bond theory and VSEPR rule is proposed and compared to that of graphene. The existence of pi-bond trimers on surface Se-layer is revealed to be responsible…

Layered narrow band gap semiconductor Bi2Se3 is composed of heavy elements with strong spin-orbital coupling (SOC), which has been identified both as a good candidate of thermoelectric material of high thermoelectric figure-of-merit (ZT)…

Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…

Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…

Motivated by the recent experiments indicating superconductivity in metal-decorated graphene sheets, we investigate their quasi-particle structure within the framework of an effective tight-binding Hamiltonian augmented by appropriate…

Crystals of 1,3,5-tripyrrolebenzene (TPB) contain closely packed, perfectly cofacial stacks of benzene rings with large wavefunction overlap, making it an interesting candidate organic semiconductor. We study TPB using a variety of…

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…

Recently a paper of Klimovskikh et al. was published presenting experimental and theoretical analysis of the graphene/Pb/Pt(111) system. The authors investigate the crystallographic and electronic structure of this graphene-based system by…

The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…

A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…

We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…

We investigate the full and half-shells of Pb(1-x)Sn(x)Te topological crystalline insulator deposited by molecular beam epitaxy on the sidewalls of wurtzite GaAs nanowires (NWs). Due to the distinct orientation of the IV-VI shell with…

Graphene, renowned for its exceptional electronic and optical properties as a robust 2D material, traditionally lacks electronic correlation effects. Proximity coupling offers a promising method to endow quantum materials with novel…

We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…

When epitaxial graphene layers are formed on SiC(0001), the first carbon layer (known as the "buffer layer"), while relatively easy to synthesize, does not have the desirable electrical properties of graphene. The conductivity is poor due…

This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…

The combination of superconductivity and the helical spin-momentum locking at the surface state of a topological insulator (TI) has been predicted to give rise to p-wave superconductivity and Majorana bound states. The superconductivity can…

In this work, we report our results on the geometric and electronic properties of hybrid graphite-like structure made up of silicene and boron nitride (BN) layers. We predict from our calculations that this hybrid bulk system, with…

The XYZ half-Heusler crystal structure can conveniently be described as a tetrahedral zinc blende YZ structure which is stuffed by a slightly ionic X species. This description is well suited to understand the electronic structure of…