DFT‐D Studies of Single Porphyrin Molecule on Doped Boron Silicon Surfaces

Abstract

We present a theoretical study in the framework of density functional calculations, taking into account the van der Waals interactions (DFT-D) of isolated Cu-5,10,15,20-tetrakis(3,5-di-tert-butyl-phenyl) porphyrin (Cu-TBPP) molecules in a C2v conformation adsorbed on a Si(111)√3x√3R30°-boron surface [denoted Si(111)-B]. With this approach, we investigate interactions between perfect or boron-defect Si(111)-B substrates and the Cu-TBPP molecule as well as the consequences of demetallation of Cu-TBPP. For each model, we determine the structural equilibrium, the spatial charge-density distribution and the electronic properties of the ground state. We conclude that there is potential for Si adatom capture by a porphyrin without strong modification of the porphyrin response, as seen from simulated scanning tunneling microscopy (STM) images.

Stability, local structure and electronic properties of borane radicals on the Si(1 0 0) 2 × 1:H surface: A first-principles study

“…In this aspect, theoretical approaches, especially parameter-free first-principles methods are helpful. First-principles approaches have been used successfully to study clean Si surfaces, such as Si(111) reconstructed 6 √7a 0 ×√7a 0 clean surfaces and Si(100) reconstructed 2a 0 × 1a 0 surfaces (a 0 is the lattice parameter of bulk Si) [17][18][19], H-terminated Si surfaces [19], and B in Si [20][21][22] as well as B on Si surfaces [22][23][24][25]. Recently, Shayeganfar and Rochefort investigated electronic properties of a boron-doped Si(111) surfaces by self-assembling trimeric acid [24].…”

A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2

“…Up to now, experimentalists have focused on the structure of the diborane molecule [9] and its decomposition reactions [1][2][3][4][5][11][12][13][14][15]. First-principles approaches have been applied to investigate the geometries of pure Si surfaces [9,10,16], the Si surfaces with hydrogen-termination [10], B doping in Si [17][18][19], and B on the Si surfaces [19][20][21]. We investigated deposition of BHn (n = 0 to 3) radicals on the Si{0 0 1}2×1:H surface [22] which is stable at high temperature (~640°C [15]).…”

Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

“…It was reported that none of these molecules changes the polarity of the SiC(110) substrate even with dispersion interactions. El Garah et al [90], and Boukari et al [91], studied the adsorption if Cu-5,10,15,20-tetrakis(3,5-ditert-butyl-phenyl) porphyrin (Cu-TBPP) on Si(111) and boron-defect Si(111)-B surfaces respectively using PDFT simulation and in both cases the CuTBPP confirmations on the substrate were determined.…”