相关论文: Microscopic Insight into the Electronic Structure …
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
Using field-emission resonance spectroscopy with an ultrahigh vacuum scanning tunneling microscope, we reveal Stark-shifted image-potential states of the v_1/6 and v_1/5 borophene polymorphs on Ag(111) with long lifetimes, suggesting high…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Doping mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the enabling step in the electronic and optoelectronic revolutions. The recent emergence of a class of "Quantum Materials", where uniquely quantum…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Within the Kotliar-Ruckenstein slave-boson approach, we have studied the antiferromagnetic (AF) properties for the $t$-$t'$-$t''$-$U$ model applied to electron-doped cuprate superconductors. Due to inclusion of spin fluctuations the AF…
The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
Traditional inorganic semiconductors can be electronically doped with high precision. Conversely, there is still conjecture regarding the assessment of the electronic doping density in metal-halide perovskites, not to mention of a control…
We present the ab-plane optical conductivity of four single crystals of Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8+\delta}$ (Bi2212) with different carrier doping levels from the strongly underdoped to the strongly overdoped range with $T_c$=66, 88,…
Superconducting boron doped silicon is a promising material for integrated silicon quantum devices. In particular, its low electronic density and moderate disorder make it a suitable candidate for the fabrication of large inductances with…
The ferroelectric properties of nanoscale silicon doped HfO$_2$ promise a multitude of applications ranging from ferroelectric memory to energy-related applications. The reason for the unexpected behavior has not been clearly proven and…
Bulk n-type SrTiO3 (STO) has long been known to possess a superconducting ground state at an exceptionally dilute carrier density. This has raised questions about the applicability of the BCS-Eliashberg paradigm with its underlying…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
A comprehensive first principles study on the electronic topological transition in a number of 122 family of Fe based superconductors is presented. Doping as well as temperature driven Lifshitz transitions are found from first principles…
The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy (ARPES), we have systematically studied the effects of…
This work presents an innovative computational study of domain-based charge transfer that leverages the localized orbitals of pair coupled cluster doubles (pCCD). This method enables both directional monitoring and quantitative assessment…
Cuprate superconductors show various collective charge correlations that are intimately connected with their electronic properties. In particular, charge order in the form of an incommensurate charge density wave (CDW) order with an…
Electron-doped strontium titanate $\rm{SrTiO_3}$, known to be one of the most dilute superconductors, is investigated on the basis of the first-principles calculations. When the carrier density n decreases, the frequencies of the…