相关论文: Phosphorene-AsP Heterostructure as a Potential Exc…
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…
The dressed states arising from the interaction between electrons and holes, and off-resonant electromagnetic radiation have been investigated for recently fabricated gapped and anisotropic black phosphorus. Our calculations were carried…
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transport properties but these remain poorly understood in Sb2X3.…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
Using the Spectroscopic Limited Maximum Efficiency, and Shockley and Queisser predictor models, we compute the solar efficiency of the chalcopyrites AgMX2(M=In,Al;X=S,Se,Te). The results presented are based on the estimation of the…
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $\alpha$-phase, from which we compute the key mechanical and…
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…
Hyperbolic polaritons exhibit large photonic density of states and can be collimated in certain propagation directions. The majority of hyperbolic polaritons are sustained in man-made metamaterials. However, natural-occurring hyperbolic…
Many recent advances in metal halide perovskite solar cell (PSC) performance are attributed to surface treatments which passivate interfacial trap states, minimise charge recombination and boost photovoltages. Surprisingly, these…
This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl2 for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices.…
Interband optical transitions in graphene are subject to pseudospin selection rules. Impulsive excitation with linearly polarized light generates an anisotropic photocarrier occupation in momentum space that evolves at timescales shorter…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
Contrary to empirical observations, lowest-order $k\cdot\hat{p}$ theory predicts that monolayer black phosphorus ("phosphorene") is completely immune to zigzag-polarized optical excitation at the bandgap energy. Using symmetry arguments, we…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…
Earlier reports demonstrated that ternary organic solar cells (OSC) made of donor polymers (D) blended with different mixtures of fullerene acceptors (A:A) performed very similarly. This finding is surprising, as the corresponding fullerene…
We describe strategies to estimate the upper limits of the efficiency of photon energy harvesting via hot electron extraction from gapless absorbers. Gapless materials such as noble metals can be used for harvesting the whole solar…
Exciton plasmon polaritons have gained increasing interests over recent years due to their versatile properties emerging by the underlying light-matter coupling and making them potential candidates for new photonic applications. We have…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…