Related papers: Exploring Quantum-Dot Engineered Solid-State Photo…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
Solid solutions of perovskite oxides (KNbO3)1-x+(La2NiMnO6)x (x=0, 0.1, 0.2 and 0.3) with a variation of band gap (1.33-3.6 eV) have been introduced as a promising photovoltaic absorber. The structural characterization of the prepared…
The photon density of states (pDOS) governs fundamental light matter interactions and is a critical parameter for designing next generation light driven technologies such as photocatalysis and solar energy harvesting. Achieving a target…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and…
The unique optical properties of quantum dots (QDs), size-tunable emission and high quantum yield, make them ideal candidates for applications in secure quantum communication, quantum computing, targeted single-cell and molecular tagging,…
This investigation demonstrates that the pentagonal PdTe2 (penta-PdTe2) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by the bandgap of 1.75 eV and high hole mobility. Using density functional theory…
Intermediate band solar cells (IBSCs) pursue the increase in efficiency by absorbing below-bandgap energy photons while preserving the output voltage. Experimental IBSCs based on quantum dots have already demonstrated that both…
We investigated the nonequilibrium electronic structure of 2H-NbSe$_2$ by time- and angle-resolved photoemission spectroscopy. We find that the band structure is distinctively modulated by strong photo-excitation, as indicated by the…
Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…
Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate…
Despite significant advances in lead-free perovskite photovoltaics, achieving a balance among environmental safety and high optoelectronic performance remains challenging. The inorganic double perovskite Cs2AgBiBr6 has emerged as a…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
The improvement of light absorption in Si/BeSe$_{0.41}$Te$_{0.59}$ heterostructures for solar cell applications is studied theoretically. First, using simple approaches we found that light absorption could be improved in a single…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…