Related papers: Defect physics and electronic properties of Cu3PSe…
We have explored the mechanical, electronic, optical and thermoelectric properties of p-type half-Heusler compound BaAgP for the first time using density functional theory based calculations. The mechanical and dynamical stability of this…
We present a systematic first-principles study of the structural, elastic, electronic, optical and thermodynamics properties of the sulvanite compounds Cu3TMS4 (TM = V, Nb and Ta). The structural, elastic and electronic properties are in…
The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…
The purpose of this work is to look for a practical structure for application of quantum dots (QD) in solar cells in order to enhance sub-band gap photon absorption. We focuse on a stack of strain-compensated GaSb/GaAs type-II QDs. We…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of \b{eta}-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV…
Penta-Graphene (PG) was theoretically proposed as a new carbon allotrope with a 2D structure. PG has revealed interesting gas sensing properties. Here, the structural and electronic properties of defective PG lattices interacting with an…
Quaternary chalcogenide crystal Cu2CdGeS4 was studied both experimentally and theoretically in the present paper. Investigations of polarized fundamental absorption spectra demonstrated a high sensitivity to external light illumination. The…
Tandem solar cells can better harness the energy of the solar spectrum. Chalcopyrite solar cells have drawn attention, being the only highly efficient devices with bandgap around 1.0 eV, suitable for bottom cells. In the quest for better…
Defects play an important role in tailoring the optoelectronic properties of materials. Here we demonstrate that sulphur vacancies are able to engineer sub-band photoresponse into the short-wave infrared range due to formation of in-gap…
The perovskite semiconductor, CsPbI3, holds excellent promise for solar cell applications due to its suitable bandgap. However, achieving phase-stable CsPbI3 solar cells with high power conversion efficiency remains a major challenge.…
Previous band structure calculations predicted Ag3AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3AuSe2 and its transport and optical properties. Single crystals of Ag3AuSe2…
Thin-film solar cells reach high efficiencies and have a low carbon footprint in production. Tandem solar cells have the potential to significantly increase the efficiency of this technology, where the bottom-cell is generally composed of a…
In-growth or post-deposition treatment of $Cu_{2}ZnSnS_{4}$ (CZTS) absorber layer had led to improved photovoltaic efficiency, however, the underlying physical mechanism of such improvements are less studied. In this study, the…
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…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
In$_2$Se$_3$ in the three-dimensional (3D) hexagonal crystal structure with space group $P6_1$ ($\gamma$-In$_2$Se$_3$) has a direct band gap of $\sim$1.8 eV and high absorption coefficient, making it a promising semiconductor material for…
One of the most active research areas in the world is the search for effective materials for use in the fields of optoelectronics and photovoltaics. The potential of materials like ATiO3 (A=Ti,Sr) is yet largely untapped. Ab initio studies…
Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photo absorption coefficients of pseudo-cubic…