相关论文: Magnetic interactions in doped silicene for spintr…

Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…

We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…

Magnetism in two-dimensional materials reveals phenomena distinct from bulk magnetic crystals, with sensitivity to charge doping and electric fields in monolayer and bilayer van der Waals magnet CrI3. Within the class of layered magnets,…

Magnetic doping with transition metal ions is the most widely used approach to break timereversal symmetry in a topological insulator, a prerequisite for unlocking the TIs exotic potential. Recently, we reported the doping of Bi2Te3 thin…

The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with…

Understanding the interplay between the structural, chemical and physical properties of nanomaterials is crucial for designing new devices with enhanced performance. In this regards, doping of metal oxides is a general strategy to tune…

Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…

We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…

We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…

We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carriers at finite temperature. We study the impact of screening…

The bilayer Ruddlesden-Popper nickelate $\mathrm{La_3Ni_2O_7}$ has emerged as a promising platform for exploring and understanding high-temperature superconductivities. While most prior doping studies have focused on hole doping via…

In monolayer graphene, substitutional doping during growth can be used to alter its electronic properties. We used scanning tunneling microscopy (STM), Raman spectroscopy, x-ray spectroscopy, and first principles calculations to…

Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…

In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be significantly affected by strain, doping type or rate. We…

Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…

We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…

We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…

We address the possibility of non-magnetic doping induced magnetism, in Li doped SnO2 nano-particles. The compounds have been prepared by solid state route at equilibrium and were found to be crystallized in single rutile phase. The…

We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…

As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique…