相关论文: Unveiling the dopant segregation effect at hematit…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…
Si nanocrystals have been extensively studied because of their novel properties and their potential applications in electronic, optoelectronic, photovoltaic, thermoelectric and biological devices. These new properties are achieved through…
In this work, layered perovskite SBN was investigated in a new doped form for hole as well as electron transport layer (HTL/ETL) in perovskite solar cells. This work was targeted to conclude the effect of tin doping in lanthanum-bismuth…
The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator…
Doping substantially influences the electronic and photophysical properties of semiconducting single-wall carbon nanotubes (s-SWNTs). Although prior studies have noted that surplus charge carriers modify optical spectra and accelerate…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…
Atomic-level structural changes in materials are important but challenging to study. Here, we demonstrate the dynamics and the possibility of manipulating a phosphorus dopant atom in graphene using scanning transmission electron microscopy…
The hole doped Si(111)(2root3x2root3)R30(degrees)-Sn interface exhibits a symmetry-breaking insulator-insulator transition below 100 K that appears to be triggered by electron tunneling into the empty surface-state bands. No such transition…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
We theoretically study the strain effects on the electronic properties of cobalt-based benzenehexathiol (CoBHT) coordination nanosheets using first-principles calculations. Two distinct crystal structures, high-density structure (HDS) and…
Potential structural modifications of graphene exposed to gaseous tritium are important for membrane-based hydrogen isotope separation. Such modifications cannot be explained by electron irradiation alone. Instead, tritiation, caused by the…
Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…
We report a type of solar cells based on graphene/CdTe Schottky heterostructure, which can be improved by surface engineering as graphene is one-atomic thin. By coating a layer of ultrathin CdSe quantum dots onto graphene/CdTe…
The unique property of bilayer graphene to show a band gap tunable by external electrical fields enables a variety of different device concepts with novel functionalities for electronic, optoelectronic and sensor applications. So far the…
InGaN is an ideal alloy system for optoelectronic devices due its tunable band gap. Yet high-quality InGaN requires high In concentration, which is a challenging issue that limits its use in green-light LEDs and other devices. In this…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…