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Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
A detailed structural model for the indium-induced Si(111)-(4x1) surface reconstruction has been determined by analyzing an extensive set of x-ray-diffraction data recorded with monochromatic ($\hbar\omega$ = 9.1 keV) synchrotron radiation.…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…
We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures in excellent agreement with experiment are obtained using…
The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using…
The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered new polymorph, were studied by first-principles calculations. The AP phase GaSe monolayer was found…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Silicene monolayers grown on Ag(111) surfaces demonstrate a band gap that is tunable by oxygen adatoms from semimetallic to semiconducting type. By using low-temperature scanning tunneling microscopy, it is found that the adsorption…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
Group V element analogues of graphene have attracted a lot attention recently due to their semiconducting band structures, which make them promising for next generation electronic and optoelectronic devices based on two-dimensional…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
Recent technical progress demonstrates the possibility of stacking together virtually any combination of atomically thin crystals of van der Waals bonded compounds to form new types of heterostructures and interfaces. As a result, there is…
We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…
Silicon and germanium are the well-known materials used to manufacture electronic devices for the integrated circuits but they themselves are not considered as promising options for interconnecting the devices due to their semiconducting…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…