Related papers: Semiconducting chains of gold and silver
We study the electronic band structure and the topological property of the twisted double bilayer graphene, or a pair of AB-stacked bilayer graphenes rotationally stacked on top of each other. We consider two different arrangements, AB-AB…
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…
Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moir\'e pattern introduced by the relative twist between layers introduces…
We have studied the resistivity of a large number of highly oriented graphite samples with areas ranging from several mm$^2$ to a few $\mu$m$^2$ and thickness from $\sim 10 $nm to several tens of micrometers. The measured resistance can be…
In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $\gamma$-graphyne structure, here named $A\gamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic…
Structural phase transitions between semiconductors and topological insulators have rich applications in nanoelectronics but are rarely found in two-dimensional (2D) materials. In this work, by combining ab initio computations and…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
For the metals Au, Pt and Ir it is possible to form freely suspended monatomic chains between bulk electrodes. The atomic chains sustain very large current densities, but finally fail at high bias. We investigate the breaking mechanism,…
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…
This study presents the fabrication and characterizations of an Al$_{0.3}$Ga$_{0.7}$As/Ge$_{0.87}$Sn$_{0.13}$/GeSn p-i-n double heterostructure (DHS) diode following the grafting approach for enhanced optoelectronic applications. By…
We present results on electromigrated Au nanojunctions broken near the conductance quantum $77.5 \mu$S. At room temperature we find that wires, initially narrowed by an actively-controlled electromigration technique down to a few…
A review of theoretical and experimental studies of the electronic structure, electronic and magnetic properties of various systems of Heusler alloys in the states of a half-metallic ferromagnet, a spin gapless semiconductor, and a…
In this letter we discuss a novel and versatile template technique aimed to the fabrication of sub-10 nm wide wires. Using this technique, we have successfully measured AuPd wires, 12 nm wide and as long as 20 $\mu$m. Even materials that…
We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over the…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
A series of layered perovskites Sr$_2$$M$O$_4$ ($M$=Ti, V, Cr, and Mn) is studied by $ab $ $initio$ calculations within generalized gradient approximation (GGA) and GGA+$U$ schemes. The total energies in different magnetic configurations,…
For electronic and photoelectronic devices based on GeSe, an emergent two dimensional monochalcogenide with many exciting properties predicted, good electrical contacts are of great importance for achieving high device performances and…
With the aid of the Friedel sum rule, we perform first-principles calculations of conductances through monatomic Na wires, taking into account the sharp tip geometry and discrete atomic structure of electrodes. We find that conductances (G)…
We investigate, by means of first-principles calculations, structural and transport properties of junctions made of symmetric dithiolated molecules placed between Au electrodes. As the electrodes are pulled apart, we find that it becomes…