相关论文: Computational discovery of bifunctional organic se…
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances.…
Amorphous molecular solids offer a promising alternative to inorganic semiconductors, owing to their mechanical flexibility and solution processability. The packing structure of these materials plays a crucial role in determining their…
The promising field of organic electronics has ushered in a new era of biosensing technology, offering a promising frontier for applications in both medical diagnostics and environmental monitoring. This review paper provides a…
Despite significant advances in lead-free perovskite photovoltaics, achieving a balance among environmental safety and high optoelectronic performance remains challenging. The inorganic double perovskite Cs2AgBiBr6 has emerged as a…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in…
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we…
Beyond conventional organic thin-film transistors, this thesis explores possible paths for the fourth wave of organic electronics. In this context, mixed ionic-electronic conductors and organic electro-chemical transistors (OECTs) are…
Organic photovoltaic (OPV) materials offer a promising avenue toward cost-effective solar energy utilization. However, optimizing donor-acceptor (D-A) combinations to achieve high power conversion efficiency (PCE) remains a significant…
Organic solar cells (OSCs) have received a special attention over the past years due to their solution processability, low cost, flexibility and capability of role-to-role production. The power conversion efficiency of these devices has…
A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g. the charge of the molecule) depend on the pH of the…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
Since the photoconversion efficiency $\eta$ of the silicon-based solar cells (SCs) under laboratory conditions is approaching the theoretical fundamental limit, further improvement of their performance requires theoretical modeling and/or…
Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device…
Recent technical and commercial successes of existing thin film solar cell technologies motivates exploration of next-generation photovoltaic (PV) absorber materials. Of particular scientific interest are compounds like CuSbSe$_2$, which do…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
A key task in the emerging field of bioelectronics is the transduction between ionic/protonic and electronic signals at high fidelity. This is a considerable challenge since the two carrier types exhibit intrinsically different physics and…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
Integrating biology with complementary metal-oxide-semiconductor (CMOS) sensors can enable highly parallel measurements with minimal parasitic effects, significantly enhancing sensitivity. However, realizing this potential often requires…
The discovery of effective molecular modulators is essential for advancing perovskite solar cells (PSCs), but the research process is hindered by the vastness of chemical space and the time-consuming and expensive trial-and-error…
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of extended…