The field of organic electronics has been heavily impacted by the discovery and development of π-conjugated conducting polymers. These polymers show great potential for integration into future optical and electronic devices due to their capacity to transition between semiconducting and conducting states as well as the ability to alter mechanical properties by controlled doping, chemical modification, and stacking or creating composites with other materials. Among π-conjugated polymers, polythiophene and its derivatives has been one of the most extensively studied and is widely investigated computationally and experimentally for use in electronic devices such as light-emitting diodes, water purification devices, hydrogen storage, and biosensors. Various theoretical modeling studies of polythiophene ranging from an oligothiophene approach to infinite chain lengths (periodic boundary conditions) have been undertaken to study a variety of electronic and structural properties of these polymers. In this review, we discuss the recent advances in the understanding of pristine polythiophene and its derivatives from fundamental perspectives to device applications.

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2D SnTe films with a thickness of as little as 2 atomic layers (ALs) have recently been shown to be ferroelectric with in‐plane polarization. Remarkably, they exhibit transition temperatures (Tc ) much higher than that of bulk SnTe. Here, combining molecular beam epitaxy, variable temperature scanning tunneling microscopy, and ab initio calculations, the underlying mechanism of the Tc enhancement is unveiled, which relies on the formation of γ‐SnTe, a van der Waals orthorhombic phase with antipolar inter‐layer coupling in few‐AL thick SnTe films. In this phase, 4n − 2 AL (n = 1, 2, 3…) thick films are found to possess finite in‐plane polarization (space group Pmn21), while 4n AL thick films have zero total polarization (space group Pnma). Above 8 AL, the γ‐SnTe phase becomes metastable, and can convert irreversibly to the bulk rock salt phase as the temperature is increased. This finding unambiguously bridges experiments on ultrathin SnTe films with predictions of robust ferroelectricity in GeS‐type monochalcogenide monolayers. The observed high transition temperature, together with the strong spin‐orbit coupling and van der Waals structure, underlines the potential of atomically thin γ‐SnTe films for the development of novel spontaneous polarization‐based devices.

The structural, electronic, and magnetic properties of 3d transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn)

Based on first-principles calculations, we demonstrate that Co-decorated silicene can host a quantum anomalous Hall state. The exchange field induced by the Co atoms combined with the strong spin-orbit coupling of the silicene opens a nontrivial band gap at the K point. As compared to other transition metals, Co-decorated silicene is unique in this respect, since usually hybridization and spin-polarization induced in the silicene suppress a quantum anomalous Hall state.

Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains absent, and the following points are established through ab-initio molecular dynamics and 2D discrete clock models here: Group-IV monochalcogenide (GeSe, SnSe, SnTe, ...) monolayers have four degenerate structural ground states, and a 2D phase transition from a three-fold coordinated onto a five-fold coordinated structure takes place at finite temperature. On unstrained samples, the 2D phase transition requires lattice parameters to freely evolve. A fundamental energy scale permits understanding this transition. The transition temperature Tc and the orientation of the in-plane intrinsic electric dipole can be controlled by moderate uniaxial tensile strain, and a modified discrete clock model describes the transition on strained samples. These results establish a general underlying theoretical background to understand structural phase transitions in 2D materials and their effects on material properties. arXiv:1709.04581v1 [cond-mat.mes-hall]

Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated values of the adsorption energies vary from −0.11 eV to −0.95 eV. Quantitatively, these values are higher than the corresponding adsorption energies of the molecules adsorbed on graphene. In addition, electronic structure calculations have been performed. The obtained values of the band gap range from 0.006 eV to 0.35 eV for acetonitrile to acetone, respectively. Furthermore, the effective mass of the electron is estimated and found to be comparatively small, which is expected to result in high electron mobility. In addition, we study the effect of Li atoms doped in pristine and acetone adsorbed silicene. In particular, we focus on the variation of the adsorption energy with respect to the number of Li atoms in the systems. Our results suggest new approaches for the use of silicene molecular-based energy storage and conversion as well as electronic devices.

The effects of biaxial tensile strain on the structure, electronic states, and mechanical properties of silicene are studied by ab-initio calculations. Our results show that up to 5% strain the Dirac cone remains essentially at the Fermi level, while higher strain induces hole doping because of weakening of the Si−Si bonds. We demonstrate that the silicene lattice is stable up to 17% strain.It is noted that the buckling first decreases with the strain (up to 10%) and then increases again, which is accompanied by a band gap variation. We also calculate the Grüneisen parameter and demonstrate a strain dependence similar to that of graphene.