相关论文: Boron doping in gallium oxide from first principle…

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon…

Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with sub-nanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory…

Secondary Ions Mass Spectroscopy and Hall effect measurements were performed on boron doped silicon with concentration between 0.02 at.% and 12 at.%. Ultra-high boron doping was made by saturating the chemisorption sites of a Si wafer with…

The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…

Motivated by a recent theoretical suggestion that doping electrons into various CaAl$_2$Si$_2$-type Zintl phase compounds may give rise to high thermoelectric performance, we explore the possibility of n-type (electron carrier) doping of…

We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and…

Using hybrid density functional theory, we investigated formation energies and transition energies of possible donor-like defects in GaInO3, with the aim of exploring the sources of the experimentally observed n-type conductivity in this…

Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of…

Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…

Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while…

We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…

Cubic boron nitride (cBN) is an ultra-wide bandgap, super-hard material with potential for extreme-temperature and -pressure applications. A proof-of-principle p-n junction using cBN was demonstrated almost three decades ago. However, to…

Holding promising applications in power electronics, the wide band gap material gallium oxide has emerged as a vital alternative to materials like GaN and SiC. The detailed study of phonon modes in $\beta$-Ga$_{2}$O$_{3}$ provides insights…

The electron-doping-driven collapse of the charge gap and staggered magnetization of the spin-orbit-assisted Mott insulator Sr$_{3}$Ir$_{2}$O$_{7}$ is explored via first-principles computational methods. In the antiferromagnetic phase, the…

Controllable doping of two-dimensional materials is highly desired for ideal device performance in both hetero- and p-n homo-junctions. Herein, we propose an effective strategy for doping of MoS2 with nitrogen through a remote N2 plasma…

Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…

BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harness the ultraviolet region of the solar spectrum. Despite…

Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band…

$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…

Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron density, without giving rise to defects, and thus maintain a…