Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface

Abstract

Interface energetics are of fundamental importance in organic and molecular electronics. By combining complementary experimental techniques and first-principles calculations, we resolve the complex interplay among several interfacial phenomena that collectively determine the electronic structure of the strong electron acceptor tetrafluoro-tetracyanoquinodimethane chemisorbed on copper. The combination of adsorption-induced geometric distortion of the molecules, metal-to-molecule charge transfer, and molecule-to-metal back transfer leads to a net increase of the metal work function.

Fine-Tuning the Electrostatic Properties of an Alkali-Linked Organic Adlayer on a Metal Substrate

“…ARTICLE already reported. 28,29 When coadsorbed with molecular donors, it reduces the hole-injection barrier between Au electrodes and several organic semiconductors. 30,31 We then consider the doubly substituted 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2-TCNQ, A = 4.59 eV) and fluoro-7,7,8,8-tetracyanoquinodimethane (F-TCNQ, A = 4.55 eV), where only one H is replaced (see the SI for the molecular structures on the substrate).…”

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

“…Partitioning of the density of states (DOS) into contributions from individual molecular orbitals (MODOS) was performed in analogy to previous studies [41,42] using the atomic orbital-based SIESTA code [43]. For these calculations, the PBE xc functional and norm-conserving pseudopotential in the Troullier Martins scheme were adopted including linear core corrections.…”

First-principles investigation of elastic anomalies in niobium at high pressure and temperature

“…In order to understand the electronic structure origination of these anomalies, we further study the phase stability of Nb at high pressure under various chemical environments. Charge-transfer at surface or interface could induce structural rearrangement, [55][56][57] and this electron accepting/donating will shift the Fermi level. Our previous study indeed found that the Fermi level has a remarkable impact on the phase stability of V. 18 By using the same method as employed in Ref.…”