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Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…
The electronic structure of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene are studied using density functional theory. The snowflake…
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Discovery of atomically thin black phosphorus (called phosphorene) holds promise to be used as an alternative two-dimensional material to graphene and transition metal dichalcogenides especially as an anode material for lithium-ion…
Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…
We investigate the electro-optic properties of black phosphorus (BP) thin films for optical modulation in the mid-infrared frequencies. Our calculation indicates that an applied out-of-plane electric field may lead to red-, blue-, or…
Cu2ZnSnS4 (CZTS) is a promising photovoltaic absorber material with earth abundant and nontoxic elements. However, the detrimental native defects and secondary phases of CSTS will largely reduce the energy conversion efficiencies. To…
Lamellar structures of transition metal phosphorus trisulfides possess strong intralayer bonding, albeit adjacent layers are held by weak van der Waals interactions. Those compounds received enormous interest due to their unique combination…
Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of…
The strong interlayer coupling in black phosphorus (BP), arising from wavefunction overlap between layers, is critical for understanding its electronic and optical properties. Here, we utilize terahertz (THz) spectroscopy to study phonon…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
Controlling interfacial interactions in magnetic/topological insulator heterostructures is a major challenge for the emergence of novel spin-dependent electronic phenomena. As for any rational design of heterostructures that rely on…
The temperature dependent stepwise deprotonation of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin is investigated using photoelectron spectroscopy. An abundance of pyrrolic relative to iminic nitrogen and a decrease in the ratio of the amount…
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…
Black phosphorus (BP) is a two-dimensional layered material composed of phosphorus atoms. Recently, it was demonstrated that external perturbations such as an electric field close the band gap in few-layer BP, and can even induce a band…
Elemental phosphorous is believed to have several stable allotropes that are energetically nearly degenerate, but chemically reactive. To prevent chemical degradation under ambient conditions, these structures may be capped by monolayers of…
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 effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…