相关论文: Influence of the aggregate state on band structure…

A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene)…

Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a…

In semiconducting solar-cell absorbers, high absorption coefficient (alpha) near the band-edge region is critical to maximize the photocurrent generation and collection. Nevertheless, despite the importance of the band-edge absorption…

Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell…

The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…

CsPbI3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density…

Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…

We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…

The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…

Effects of Coulomb interactions and lattice fluctuations in the optical absorption spectra of C60 and C70 are theoretically investigated by using a tight binding model with long-range Coulomb interaction and bond disorder. Anisotropy…

The adsorption of functional molecules on insulator surfaces is of great importance to molecular electronics. We present a systematical investigation of geometric and electronic properties of PTCDA and C60 on KBr(001) using DFT and…

Tail state formation in solar cell absorbers leads to a detrimental effect on solar cell performance. Nevertheless, the characterization of the band tailing in experimental semiconductor crystals is generally difficult. In this article, to…

Optical absorption spectra of C60^6- are theoretically investigated in order to analyze the optical properties of alkali metal doped fullerites A6C60. We use a tight binding model with long ranged Coulomb interactions and bond disorder.…

We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…

We report on a general method for the calculation of the frequency-dependent optical response of clusters based upon time-dependent density functional theory (TDDFT). The implementation is done using explicit propagation in the time domain…

The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…

Powerful hybridization of the Cd 4$d$ state with the $d$-angular momentum state of C$_{60}$ $\pi$ symmetry is found in the local density approximation (LDA) structure of Cd@C$_{60}$ ground state. The photoionization of the resulting…

We study the photoionization properties of the C_60 versus C_240 molecule in a spherical jellium frame of density functional method. Two different approximations to the exchange-correlation (xc) functional are used: (i) The…

We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…