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We investigate from first-principles many-body theory the role of the donor conjugation length in doped organic semiconductors forming charge-transfer complexes (CTCs) exhibiting partial charge transfer. We consider oligothiophenes (nT)…

Organic semiconductors have enough molecular versatility to feature chemo-specific electrical sensitivity to large families of chemical substituents via different intermolecular bonding modes. This study demonstrates that one single…

The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…

Doping is of great importance to tailor the electrical properties of semiconductors. However, the present doping methodologies for organic semiconductors (OSCs) are either inefficient or can only apply to a small number of OSCs, seriously…

Overdoped high-temperature cuprate superconductors have been widely believed to be described by the physics of d-wave BCS-like superconductivity. However, recent measurements indicate that as the doping is increased, the superfluid density…

Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…

The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…

In this study, we aim to improve our understanding of the doping mechanism involved in the polymer PBDTTT-c doped with(Mo(tfd-COCF3)3. We follow the evolution of the hole density with dopant concentration to highlight the limits of organic…

Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…

Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…

In metal/degenerately doped silicon bilayer structure, the interfacial flexoelectric effect due to strain gradient leads to charge carrier transfer from metal layer to the silicon layer. This excess charge carrier concentration is called…

Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…

Electrically tuning long-range magnetic orders has been realized in two-dimensional (2D) semiconductors via electrostatic doping. On the other hand, the observations are highly diverse: the transition can be realized by either electrons or…

We propose a generalized model of electronic structure modification in HTSC cuprates and ferropnictides under doping. In this model the role of doping consists in only a local change in the electronic structures of the parent phases of…

The bilayer Ruddlesden-Popper nickelate $\mathrm{La_3Ni_2O_7}$ has emerged as a promising platform for exploring and understanding high-temperature superconductivities. While most prior doping studies have focused on hole doping via…

Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…

We report on the synthesis and extensive characterization of layered Bi4O4S3 superconductor. This is the optimally doped sample with Tc ~5.3 K out of a series of Bi6O4S4(SO4)_1-x samples synthesized by solid state reaction. The series was…

We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…