相关论文: Electronic conduction mechanisms in GeSe$_3$:Ag an…
We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate…
In this paper, we present models of Ge-Se glasses heavily doped with Ag obtained from {\it ab initio} simulation and study the dynamics of the network with an emphasis on the motion of Ag$^+$ ions. The models are analyzed with partial pair…
The structure of Ag-doped GeS3 glasses (0, 15, 20, 25 at.% Ag) was investigated by diffraction techniques and extended x-ray absorption fine structure measurements. Structural models were obtained by fitting the experimental datasets…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
We study an insulator-metal transition in a ternary chalcogenide glass (GeSe$_3$)$_{1-x}$Ag$_x$ for $x$=0.15 and 0.25. The conducting phase of the glass is obtained by using "Gap Sculpting" (Prasai et al, Sci. Rep. 5:15522 (2015)) and it is…
The conductive bridge non-volatile memory technology is an emerging way to replace traditional charge based memory devices for future neural networks and configurable logic applications. An array of the memory devices that fulfills logic…
Superconducting CuxBi2Se3 has attracted significant attention as a candidate topological superconductor. Besides inducing superconductivity, the introduction of Cu atoms to this material has also been observed to produce a number of unusual…
We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was…
We present a computational framework that integrates machine learning with high-throughput \textit{ab initio} calculations to screen over 2.8 million compounds for metallic transport. We identify several intermetallic candidates with…
We report on the observation of the two-dimensional weak antilocalization in (Cu0.1Bi0.9)2Te3.06 crystals relying on measurements of the magnetoresistance in a tilted field. The dephasing analysis and scanning tunneling spectroscopy…
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio…
In this chapter, by using ab-initio molecular dynamics, we introduce the latest simulation results on two materials for flash memory devices: Ge2Sb2Te5 and Ge-Se-Cu-Ag. This chapter is a review of our previous work including some of our…
The structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se has been studied by means of both NQR and EPR spectroscopy. Investigation of mutual local coordination of atoms has been performed. The…
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…
Layered chalcogenide materials have a wealth of nanoelectronics applications like resistive switching and energy-harvesting such as photocatalyst owing to rich electronic, orbital, and lattice excitations. In this work, we explore…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Cu-exchanged zeolites rely on mobile solvated Cu+ cations for their catalytic activity, but the role of framework composition on transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
Conductive bridge random access memory devices such as Cu/SiO2/W are promising candidates for applications in neuromorphic computing due to their fast, low-voltage switching, multiple-conductance states, scalability, low off-current, and…