相关论文: Ab initio study of bilateral doping within the MoS…
Gated molybdenum disulphide (MoS2) exhibits a rich phase diagram upon increasing electron doping, including a superconducting phase, a polaronic reconstruction of the bandstructure, and structural transitions away from the 2H polytype. The…
The insulator to metal transition in LaTiO_3 induced by La substitution via Sr is studied within multi-band exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large…
In this work, a systematic ab initio study of the influence of doping on electronic structure and local magnetic moments of ferromagnetic MnAs has been carried out. The majority of the considered substitution elements, potentially suitable…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
Niobium disulfide (NbS2), a two-dimensional transition metal dichalcogenide with semi metallic conductivity and high surface activity, offers promising properties for electronic and sensing applications. In this study, we report a…
The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT)…
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…
Iron-based superconductors (FBS) comprise several families of compounds having the same atomic building blocks for superconductivity, but large discrepancies among their physical properties. A longstanding goal in the field has been to…
We argue that interesting strongly correlated two-dimensional electron systems can be created by modulation doping near a heterojunction between Mott insulators. Because the dopant atoms are remote from the carrier system, the electronic…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
Mg2NiH4 is a promising hydrogen storage material with fast (de)hydrogenation kinetics. Its hydrogen desorption enthalpy, however, is too large for practical applications. In this paper we study the effects of transition metal doping by…
The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…
Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
Carrier-dopant exchange interactions in Mn-doped PbS colloidal quantum dots were studied by circularly polarized magneto-photoluminescence. Mn substitutional doping leads to paramagnetic behavior down to 5 K. While undoped quantum dots show…
Tailoring the optical properties and electronic doping in transition metal dichalcogenides (TMDs) is a central strategy for developing innovative systems with tunable characteristics. In this context, pyroelectric materials, which hold the…
Thermoelectric materials operating at cryogenic temperatures are in high demand for efficient cooling and power generation in applications ranging from superconductors to quantum computing. The narrow band-gap semiconductor FeSb2, known for…
We theoretically investigate the Cooper-pair symmetry to be realized in hole-doped monolayer MoS$_2$ by solving linearized BCS gap equations on the three-orbital attractive Hubbard-like model in the presence of the atomic spin-orbit…
A recently discovered magnetic semiconductor Ba$_{1-x}$K$_{x}$(Zn$_{1-y}$Mn$_{y}$)$_2$As$_{2}$, with its decoupled spin and charge doping, provides a unique opportunity to elucidate the microscopic origin of the magnetic interaction and…
A common method of adjusting the metal-insulator transition temperature of M$_{1}$ VO$_{2}$ is via disruption of the Peierls pairing by doping, or inputting stress or strain. However, since adding even small amounts of dopants will change…