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Doped semiconductors can exhibit metallic-like properties ranging from superconductivity to tunable localized surface plasmon resonances. Diamond is a wide-bandgap semiconductor that is rendered electronically active by incorporating a hole…
Understanding the electronic structure of transition-metal dopants in IV-VI semiconductors is critical for tuning their band structure. We analyze properties of Cr dopant in $Pb_{1-x}Sn_xTe$ and PbSe by magnetic and transport measurements,…
Nickel oxide, in particular in its doped, semiconducting form, is an important component of several optoelectronic devices. Doping NiO is commonly achieved either by incorporation of lithium, which readily occupies Ni sites…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS$_2$ and WS$_2$ with electrons and/or holes either by chemical substitution or by…
Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…
We report the study of metal-STO-metal memristors where the doping concentration in STO can be fine-tuned through electric field migration of oxygen vacancies. In this tunnel junction device, the evolution of the Density Of States (DoS) can…
Band gap engineering in SrTiO${}_{3}$ and related titanate perovskites has long been explored due to the intriguing properties of the materials for photocatalysis and photovoltaic applications. A popular approach in the materials chemistry…
In organic electronics, conductivity doping is used primarily to eliminate charge injection barriers in organic light-emitting diodes, organic photovoltaics and other electronic devices. Therefore, research on conductivity doping is…
Metal-ion doping can effectively regulate the metal-insulator transition temperature in $\mathrm{VO}_2$. Experiments found that the pentavalent and hexavalent ion doping dramatically reduces the transition temperature while the trivalent…
Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high temperature superconductivity in cuprates…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…
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.…
We investigate the currently debated issue concerning whether transition metal substitutions dope carriers in iron based superconductors. From first-principles calculations of the configuration-averaged spectral function of BaFe$_2$As$_2$…
We demonstrate an improvement in the performance of organic photovoltaic (OPV) systems based on small molecules by ionic gating via controlled reversible n-doping of multi-wall carbon nanotube (MWCNT) coated on fullerenes ETL: C60 and C70.…
Epitaxial thin films of SrTiO$_3$(100) doped with 6% and 12% Ni are studied with resonant angle-resolved photoelectron spectroscopy (ARPES) at the Ti and Ni L2,3-edges. We find that the Ni doping shifts the valence band (VB) of pristine…
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…
We investigate the influence of an unoccupied band on the transport properties of a strongly correlated electron system. For that purpose, additional orbitals are coupled to a Hubbard model via hybridization. The filling is one electron per…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…