Related papers: Phosphorene-AsP Heterostructure as a Potential Exc…
Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to their excellent light harvesting feature in dye-sensitized solar cell (DSSC). We calculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrin and…
Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…
The honeycomb connection of carbon atoms by covalent bonds in a macroscopic two-dimensional scale leads to fascinating graphene and solar cell based on graphene/silicon Schottky diode has been widely studied. For solar cell applications,…
Organic solar cells have the potential to be low-cost and efficient solar energy converters, with a promising energy balance. They are made from carbon-based semiconductors, which exhibit favourable light absorption and charge generation…
Density functional theory calculations are performed on phosphorene quantum dots having different shapes and edge terminations to investigate their structure stability, electronic properties, and gas sensing ability. All the selected…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
As an emerging single elemental layered material with a low symmetry in-plane crystal lattice, black phosphorus (BP) has attracted significant research interest owing to its unique electronic and optoelectronic properties, including its…
We argue that alternating-layer structures of lattice mismatched or misaligned (twisted) atomically-thin layers should be expected to be more efficient absorbers of the broad-spectrum of solar radiation than the bulk material of each…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
The van der Waals heterostructures of allotropes of phosphorene (${\alpha}$- and $\beta-P$) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory. The semiconducting…
In order to obtain higher conversion efficiency and to reduce production cost for amorphous silicon/crystalline silicon (a-Si/c-Si) based heterojunction solar cells, a Heterojunction of Amorphous silicon and Crystalline silicon with…
Transient electron-hole pairs generated in semiconductors can exhibit unconventional excitonic condensation. Anisotropy in the carrier mass is considered as the key to elongate the life time of the pairs, and hence to stabilize the…
Hot Carrier solar cells have long been recognized as an attractive contender in the search for high efficiency photovoltaic devices but their fabrication requires solution of two important material challenges: finding materials with…
Most recently, a brand new phosphorus allotrope called green phosphorus has been predicted, which has a direct band gap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here the mechanical properties…
We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. These new phases consist of distorted sp$^3$…
While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single junction limit. One potential solution is to use molecular singlet exciton fission to generate two electrons…
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investigated. We report the study of Ge and Sn substitution in the…
We present a symmetry analysis of electronic bandstructure including spin-orbit interaction close to the insulating gap edge in monolayer black phosphorus ('phosphorene'). Expressions for energy dispersion relation and spin-dependent…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
The optical response of phosphorene can be gradually changed by application of moderate uniaxial compression, as the material undergoes the transition into an indirect gap semiconductor and eventually into a semimetal. Strain tunes not only…