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We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
Surprisingly low solubility and toxicity of Fe-doped ZnO nanoparticles is elucidated on the basis of first-principles calculations. Various ZnO surfaces that could be present in nanoparticles are subject to substitutional Fe doping. We show…
Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defects. Using ab initio calculations, based on state-of-the-art…
Doping asymmetry is a notable phenomenon with semiconductors and a particularly longstanding challenge limiting the applications of most wide-band-gap semiconductors, which are inherent of spontaneous heavy n- or p-type doping because of…
Doped ZnO is a promising material for spintronics applications. For such applications, it is important to understand the spin dynamics and particularly the spin coherence of this II-VI semiconductor. The spin lifetime $\tau_{s}$ has been…
Possibilities of turning intrinsically n-type oxide semiconductors like ZnO and Zn$_{1-x}$Mg$_x$O into p-type materials are investigated. Motivated by recent experiments on Zn$_{1-x}$Mg$_x$O doped with nitrogen we analyze the electronic…
The problem of the thermal and magnetic destruction of the critical state in composite superconductors is investigated. The initial distributions of temperature and electromagnetic field are assumed to be essentially inhomogeneous. The…
The problem of the thermal and magnetic destruction of the critical state in composite superconductors is investigated. The initial distributions of temperature and electromagnetic field are assumed to be essentially inhomogeneous. The…
P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
We report on S-doping of ZnSb for S concentrations ranging from 0.02 at% to 2.5 at%. There are no previous reports on S-doping. ZnSb is a thermoelectric material with some advantages for the temperature range 400 K - 600 K. The solid…
Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…
We review pitfalls in recent efforts to make a conventional semiconductor, namely ZnO, ferromagnetic by means of doping with transition metal ions. Since the solubility of those elements is rather low, formation of secondary phases and the…
We introduce an approach to calculate the thermodynamic oxidation and reduction potentials of semiconductors in aqueous solution. By combining a newly-developed ab initio calculation for compound formation energy and band alignment with…
Native and hydrogen-plasma induced shallow traps in hydrothermally grown ZnO crystals have been investigated by charge-based deep level transient spectroscopy (Q-DLTS), photoluminescence and cathodoluminescence microanalysis. The as-grown…
Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm…
Zn4Sb3 is shown to be entropically stabilized versus decomposition to Zn and ZnSb though the effects of configurational disorder and phonon free energy. Single phase stability is predicted for a range of compositions and temperatures.…
A family of titanium oxypnictide materials BaTi2Pn2O (Pn = pnictogen) becomes superconducting when a charge and/or spin density wave is suppressed. With hole doping, isovalent doping and pressure, a whole range of tuning parameters is…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…