相关论文: Exploring Intrinsic and Extrinsic $p$-type Dopabil…
Substitutional doping with transition metals is carried out in the Lepidocrocite phase - the stable monolayer geometry of TiO$_2$, using density functional theory (DFT) methods. The doping is carried out at the differently coordinated O…
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…
Bi$_{2}$Se$_{3}$, one of the most widely studied topological insulators (TIs), is naturally electron-doped due to n-type native defects. However, many years of efforts to achieve p-type Bi$_{2}$Se$_{3}$ thin films have failed so far. Here,…
Advanced microelectronics in the future may require semiconducting channel materials beyond silicon. Two-dimensional (2D) semiconductors, characterized by their atomically thin thickness, hold immense promise for high-performance electronic…
Two-dimensional (2D) semiconductors offer a promising prospect for high-performance and energy-efficient devices especially in the sub-10 nm regime. Inspired by the successful fabrication of 2D $\beta$-TeO$_2$ and the high on/off ratio and…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently emerged as promising candidates for future electronics and optoelectronics. While most of TMDs are intrinsic n-type semiconductors due to electron donating which…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both…
We report high performance p-type field-effect transistors based on single layered (thickness, ~0.7 nm) WSe2 as the active channel with chemically doped source/drain contacts and high-{\kappa} gate dielectrics. The top-gated monolayer…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
To reduce Schottky-barrier-induced contact and access resistance, and the impact of charged impurity and phonon scattering on mobility in devices based on 2D transition metal dichalcogenides (TMDs), considerable effort has been put into…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
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…
Two-dimensional (2D) elemental semiconductors have great potential for device applications, but their performance is limited by the lack of efficient doping methods. Here, combining molecular beam epitaxy, scanning tunneling…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Donor-modified TiO 2 nanoparticles are interesting hybrid systems shifting the absorption edge of this semiconductor from the ultra-violet to the visible or infrared light spectrum, which is a benefit for several applications ranging from…