Related papers: Easily doped p-type, low hole effective mass, tran…
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.…
High-performance $p$-type transparent conducting materials (TCMs) must exhibit a rare combination of properties including high mobility, transparency and $p$-type dopability. The development of high-mobility/conductivity $p$-type TCMs is…
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…
Accurate electronic structures of the technologically important lanthanide/rare earth sesquioxides (Ln2O3, with Ln=La,...,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06 and screened-exchange (sX-LDA). We…
The electronic structure of Li-doped Ni$_{1-x}$Fe$_x$O has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ni $2p$ core-level PES and XAS spectra were not changed by Li doping. In…
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…
Si doped ZnO has been reported to be a better conductor than pure ZnO. It is reported that carrier density increases and hence conductivity increases. However, the effect on optical transmission is yet not clear until our recent report [1].…
Hydrogenated amorphous silicon is well known for its various alloys and wide ranging opto-electronic properties. Hydrogenated silicon sub-oxide (aSiO:H) is one of them. The effect of boron doping on optoelectronic properties of the aSiO:H…
Solution processed polymers are at the core of organic electronics. Polyradicals (polymers in which each repeating unit contains an unpaired spin) are unique alternatives to their p-conjugated, semiconducting counterparts. Unique of…
Transparent conducting or semiconducting oxides are important materials for (transparent) optoelectronics and power electronics applications. While most of these oxides can be doped n-type only with room-temperature electron mobilities on…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
Two-dimensional (2D) semiconductors have been suggested both for ultimately-scaled field-effect transistors (FETs) and More-than-Moore nanoelectronics. However, these targets can not be reached without accompanying gate insulators which are…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
In this work we present an alternative to the use of PEDOT:PSS as hole transport and electron blocking layer in organic photodetectors processed by solution. As PEDOT:PSS is known to be sensitive to humidity, oxygen and UV, removing this…
We present a comprehensive angle-resolved photoemission study of the three-dimensional electronic structure of Ba(Fe1-xCox)2As2. The wide range of dopings covered by this study, x=0 to x=0.3, allows to extract systematic features of the…
N-type doping in Si by shallow impurities, such as P, As and Sb, exhibits an intrinsic limit due to the Fermi-level pinning via defect complexes at high doping concentrations. Here we demonstrate that doping Si with the chalcogen Te by…
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…
The low energy band structure and Fermi surface of the newly discovered superconductor, AxFe2Se2 (A=K,Cs), have been studied by angle-resolved photoemission spectroscopy. Compared with iron pnictide superconductors, AxFe2Se2 (A=K,Cs) is the…
In the present theoretical work we have considered impurities, either boron or phosphorous, located at different substitutional sites in silicon quantum dots (Si-QDs) with diameters around 1.5\,nm, embedded in a SiO2 matrix. Formation…
Transparent electronic materials are increasingly in demand for a variety of optoelectronic applications. BaSnO3 is a semiconducting oxide with a large band gap of more than 3.1 eV. Recently, we discovered that La doped BaSnO3 exhibits…