Related papers: Intrinsic Defects and Dopability of Zinc Phosphide
Choosing the Indium Gallium Nitride (InGaN) ternary alloy for thin films solar cells might yield high benefits concerning efficiency and reliability, because its bandgap can be tuned through the Indium composition and radiations have little…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
A p-n junction maintained at above ambient temperature can work as a heat engine, converting some of the supplied heat into electricity and rejecting entropy by interband emission. Such thermoradiative cells have potential to harvest…
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
We investigated the current-voltage characteristic of InAs/GaAs quantum dot intermediate band solar cells (QD IBSCs) with different n-type doping density in the QD layer. The n-type doping evidently increases the open circuit voltage,…
We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…
We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects susceptible to cause self-compensation are addressed by…
This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN junction with a boron-vacancy-boron (BVB) intermediate-band…
This work emphasizes the potential of perovskite/silicon tandem solar cells for increased power conversion efficiencies. By employing crystalline silicon (c-Si) as the bottom cell, particularly with p-type PERC technology, there are…
Photocatalysts are crucial materials for green energy production and environmental purification. Non-metal doped graphitic carbon nitride (g-C3N4) has attracted much attention in recent years because of low-cost and desired photocatalytic…
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
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 $\rm…
In Fe-based superconductors, electron doping is often realized by the substitution of transition-metal atoms for Fe. In order to investigate how the electronic structure of the parent compound is influenced by Zn substitution, which…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
One effective way to prevent toxicity and improve the stability of materials for photovoltaic applications is to exclude lead and organic molecules from perovskite materials. Specifically, the CsSn1-xGexI3 appears to be a promising…
Hydrogenated amorphous silicon is well known for its various alloys and wide ranging opto-electronic properties. Hydrogenated silicon sub-oxide (aSiO:H) is one of them. The effect of boron doping on optoelectronic properties of the aSiO:H…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
We demonstrate single layer graphene/n-Si Schottky junction solar cells that under AM1.5 illumination exhibit a power conversion efficiency (PCE) of 8.6%. This performance, achieved by doping the graphene with…