Computational insights into the optoelectronic and thermoelectric properties of cubic LaScO3 under pressure-induced bandgap transition

Curcumin and its derivatives have garnered considerable attention due to their multifunctional applications in medicinal chemistry and material sciences. However, their inherent limitations, such as poor photostability and solubility, necessitate structural modifications to enhance their optoelectronic properties. The molecular properties of four monocarbonyl curcumin derivatives (CB1–CB4) were investigated using density functional theory (DFT) in both gas and solvent phases. Frontier molecular orbital (FMO) analysis identified CB1 as the most reactive derivative, characterized by the smallest energy gap and high softness values. Ionization potential (IP) analysis revealed that CB3 has a high IP, though slightly lower than R, suggesting strong hole-transport characteristics. Density of states (TDOS, PDOS, OPDOS) analysis demonstrated significant bonding-antibonding interactions, correlating with strong electronic transitions. Furthermore, time-dependent DFT (TD-DFT) calculations revealed bathochromic and hyperchromic shifts, with CB2 and CB4 facilitating charge transfer transitions. The extended radiative lifetimes (3–6 ns) for CB2 and CB4 suggest their suitability for photonic and solar cell applications. The natural bond orbital (NBO) analysis confirmed charge delocalization, while natural transition orbitals (NTOs) highlighted key excitonic transitions of the studied compounds. Additionally, nonlinear optical (NLO) analysis indicated significant first-order hyperpolarizability, particularly in CB1 and CB3, reinforcing their potential for advanced optoelectronic and photonic applications.

Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds

Synthetic design allowing predictive control of chargetransferand other optoelectronic properties of Lewis acid adducts remainselusive. This challenge must be addressed through complementary methodscombining experimental with computational insights from first principles. Ab initio calculations for optoelectronic properties canbe computationally expensive and less straightforward than those sufficientfor simple ground-state properties, especially for adducts of largeconjugated molecules and Lewis acids. In this contribution, we showthat machine learning (ML) can accurately predict density functionaltheory (DFT)-calculated charge transfer and even properties associatedwith excited states of adducts from readily obtained molecular descriptors.Seven ML models, built from a dataset of over 1000 adducts, show exceptionalperformance in predicting charge transfer and other optoelectronicproperties with a Pearson correlation coefficient of up to 0.99. Moreimportantly, the influence of each molecular descriptor on predictedproperties can be quantitatively evaluated from ML models. This contributesto the optimization of a priori design of Lewis adducts for futureapplications, especially in organic electronics.

We report here computational design and theoretical study of four chromene‐derived pyrimidone appended sensitizers (M1–M4) for application in DSSC (Dye Sensitized Solar Cell). Quantum chemical calculations are performed using DFT (Density Functional Theory) and TD‐DFT (Time Dependent‐Density Functional Theory) for predicting various optoelectronic properties such as band gap, UV–vis spectra, electrostatic potential, and transition density matrices, etc. Altering the electronegativity of the atom from oxygen to sulphur in the pyrimidone ring has a significant effect, reducing the band gap by 1 eV. However, modifying the N‐H group of the pyrimidone ring to the N‐CH 3 group does not show any substantial effect. Among the four molecules, M2 and M4, with a lower energy gap of 2.5 and 2.4 eV, respectively, are more suitable for photovoltaic applications. Further, M2 and M4 exhibit high ICT (Intramolecular Charge Transfer) characteristics and strong spectral response at 410 and 425 nm, respectively. The molecular electrostatic potential (MEP) predicts charge distribution, electron injection, and the reactivity of the dye molecules. TDM graphs from electronic excitations of M1 and M3 reveal a uniform distribution of electrons throughout the molecules, while in M2 and M4, the electronic distribution is found to be more localized. Coherence can pass from one end to the other end of the molecules due to the pi electron conjugation. This research may aid in further development of pyrimidone appended chromene appended sensitizers for enhanced power conversion efficiency in DSSC devices.

In this research, the ternary non-centrosymmetric chloroperovskites compounds of the form ABCl3 (A = Rb and B = Be, Mg) are investigated extensively to predict the structural, mechanical, and optoelectronic properties with DFT incorporated in WIEN2K code. The crystalline structure of interested chloroperovskites is identified to be cubic, non-centrosymmetric, and stable. The elastic constants Cij, bulk modulus, criteria of Pugh ratio, and the Born criteria confirm the ductility and mechanical stability of ternary RbBeCl3 and RbMgCl3 materials. Electronic properties such as the band structures and density of states are examined with the most widely recognized TB-mBJ potential approximation. RbBeCl3 shows semiconducting behaviour with an indirect wide band gap energy of 3.74 eV from R-Γ symmetries points, while RbMgCl3 is assumed to be an insulator that possesses indirect wide band gap energy of 6.28 eV from R-Γ. It is identified that the ABCl3 (A = Rb and B = Be, Mg) non-centrosymmetric compounds change the behavior from wide band gap semiconductors to perfect insulators when the ‘B’ site in ABCl3 varies from ‘Be’ to ‘Mg’ element. In the electromagnetic range from 0 eV to 40 eV of incident photons energy, several parameters in optical properties that includes the dielectric function, refractive index, absorption coefficient, optical conductivity, extinction coefficient, and energy loss function are investigated for the quest of potential applications of interested non-centrosymmetric cubic systems in modern photovoltaic technologies. These outcomes may add inclusive understanding within ultraviolet ranges for photovoltaic applications.

Structural, optoelectronic, optical coating and thermoelectric properties of the chalcogenides type Kesterite Ag2CdSnX4 (with X=S, Se): A computational insight

Computational insights into electronic, magnetic and optical properties of Mn(II)-doped ZnTe with and without vacancy defects

The effect of structural modulation on a series of donor‐acceptor (D‐A) copolymers (1‐7), comprising of thieno[3,2‐b]thiophene (TT) donor and thiazole‐flanked different bis‐amide‐functionalized acceptor units, has been explored. Structural functionalization has been performed by incorporating aromatic rings in the bis‐amide‐functionalized bipyrrolylidene‐2,2′(1H,1′H)‐dione (BPD) (1) acceptor unit, and six D‐A copolymers containing isoindigo (2), azaisoindigo (3), benzoisoindigo (4), benzoazaisoindigo (5), 1,5‐naphthyridine‐BPD (6), and 1,8‐naphthyridine‐BPD (7) as acceptor units are designed. Density functional theory has been employed to understand the impact of structural modulation on geometrical, optoelectronic, charge transport, and photovoltaic properties of the copolymers. The higher proportion of N‐heteroatom in copolymers 3, 6, and 7 leads to low‐lying highest occupied molecular orbital (lowest unoccupied molecular orbital) levels and thus improves their air stability and open‐circuit voltage. The computed optical absorption in the visible range (602‐754 nm) ensures that the studied compounds can efficiently harvest photon energy. The ratio of charge transfer rate (KCT) and charge recombination rate (KCR) at donor/PC61BM interfaces of structurally tuned copolymers are found to be ∼107 to 1022 times higher than 1/PC61BM. The maximum predicted power conversion efficiency by Scharber diagram could reach up to ∼8% for 3, 6, and 7. The calculated results shed light on the fact that the structural modulation of bis‐amide‐functionalized D‐A copolymers can efficaciously lead to enhanced air stability and photovoltaic performance.

Computational insights into the optoelectronic and electronic properties of some platinum(II) complexes for OLED applications

Computational insights into structural, elastic, optoelectronic, and thermodynamic properties of silver-based germanium ternary halide perovskites

Computational Insight into the Optoelectronic and Chemical Reactivity Properties of Metal-Free Phenothiazine Based D-π-A Dye-Sensitizers for Solar Cells Application: DFT and TD-DFT Methods

Computational insights into optoelectronic and magnetic properties of V(III)-doped GaN

Halide double perovskites (HDPs) are emerging as tunable and eco‐friendly alternatives to lead‐based materials for advanced optoelectronic and energy applications. This study presents a comprehensive first‐principles investigation of the structural, electronic, optical, elastic, and thermoelectric (TE) properties of fluoride‐based HDPs X 2 BiAuF 6 (X = K, Rb), using density functional theory within the full potential linearized augmented plane wave framework and the Tran–Blaha modified Becke–Johnson potential. The calculated Goldschmidt tolerance factor τ G values of 0.95 for Rb 2 BiAuF 6 and 0.92 for K 2 BiAuF 6 confirm a stable cubic structure. Electronic structure calculations using mBJ potential reveal indirect bandgaps of 1.29 eV for K 2 BiAuF 6 and 1.31 eV for Rb 2 BiAuF 6 , indicating their suitability for optoelectronic applications. While HSE06 functional increases the bandgap values to 2.106 and 2.229 eV, respectively. Additionally, optical analysis via the dielectric function reveals strong absorption in the visible and UV regions, along with low reflectance below 0.20. The static refractive index n (0) is found to be 1.73 for K 2 BiAuF 6 and 1.72 for Rb 2 BiAuF 6 . TE properties are evaluated using the BoltzTraP simulation tool, based on electronic structure inputs from first‐principles calculations. Both materials exhibit a maximum thermopower factor of 4.26 × 10 11 Wk −2 m −1 s 1 at 800 K, increasing with temperature. The results demonstrate appreciable electrical conductivity and substantial Seebeck coefficients, emphasizing their potential for integration into next‐generation optoelectronic and TE devices.

Self-assembled supramolecular materials derived from peptidic macromolecules with π-conjugated building blocks are of enormous interest because of their aqueous solubility and biocompatibility. The design rules to achieve tailored optoelectronic properties from these types of materials can be guided by computation and virtual screening rather than intuition-based experimental trial-and-error. Using machine learning, we reported previously that the supramolecular chirality in self-assembled aggregates from VEVAG-π-GAVEV type peptidic materials was most strongly influenced by hydrogen bonding and hydrophobic packing of the alanine and valine residues. Herein, we build upon this idea to demonstrate through molecular-level experimental characterization and all-atom molecular modeling that varying the stereogenic centers of these residues has a profound impact on the optoelectronic properties of the supramolecular aggregates, whereas the variation of stereogenic centers of other residues has only nominal influence on these properties. This study highlights the synergy between computational and experimental insight relevant to the control of chiroptical or other electronic properties associated with supramolecular materials.

The work is performed to study the structural stability and optoelectronic properties as well as thermoelectric properties of LiCuM (M=S, Se and Te) half-Heusler semiconductors using density functional theory (DFT) and semi-classical Boltzmann transport. The ground state results show that the compounds exhibit semiconducting behavior with a direct band-gap. The elastic parameters indicate that the present compounds are mechanically, dynamically stable and brittle. The calculated optical properties in GGA and GGA+U approaches show that the dominant response in the low ultraviolet and visible energy regions. The thermoelectric properties are evaluated using the Slack model and temperature dependent relaxation time in the temperature range of 100 K to 1000 K. The response of thermoelectric properties to temperature is evaluated and discussed in detail. The figure of merit with relaxation time is found to increase with temperature and reaches the optimal values in GGA and GGA+U at 1000 K are 0.69(0.01), 0.66(0.665) and 0.67(0.778) for LiCuS, LiCuSe and LiCuTe, respectively. The lattice thermal conductivity decreases with increasing temperature. These properties make these compounds promising candidates for optoelectronic and thermoelectric devices.