Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Abstract

Using DFT, the electronic structure, optical, and photocatalytic properties of PN(P=Ga, Al) and M2CO2 (M= Ti, Zr, Hf) monolayers and their PN-M2CO2 van der Waals heterostructures (vdWHs) are investigated. Optimized...

Adsorption and Potential CO Gas-Sensing Performance of the Fe-Doped Ti2CO2-MXenes: A First-Principles Study

“…The results are in agreement with previously calculated results. 39 Figure 1c shows the calculated band diagram of Ti 2 CO 2 , from which it can be seen that Ti 2 CO 2 is an indirect band gap semiconductor, and its band gap E g is 0.218 eV, which is consistent with other theoretical results. 40−42 In addition, Table S2 shows that the work function of Ti 2 CO 2 is 5.86 eV, which is consistent with the research results of Li et al, 43 and the above calculation results ensure the reliability of the model and calculation method.…”

Utilizing Density Functional Theory and SCAPS Simulations for Modeling High‐Performance MASnI3‐Based Perovskite Solar Cells

“…The choice of exchange-correlation function profoundly influences the characterization of the band structure and bandgap properties. [52][53][54] Consequently, we calculated the band structure of MASnI 3 using both the PBE and HSE06 functional. The results reveal that the maxima of the VB and minima of the CB are symmetrically positioned at the R point, indicating a direct bandgap.…”

An immobilized Schiff base–Mn complex as a hybrid magnetic nanocatalyst for green synthesis of biologically active [4,3-d]pyrido[1,2-a]pyrimidin-6-ones

“…[16][17][18] There have been numerous studies on the graing and immobilization of metal complexes onto magnetic nanosized inorganic supports, demonstrating signicant benets in terms of enhanced catalytic activity and stability. [19][20][21][22][23][24][25][26][27] Supported metal complexes offer the advantage of easy separation from reaction mixtures using an external magnetic eld, making them highly efficient and practical for catalytic applications. Furthermore, immobilizing metal complexes on inorganic supports can improve their catalytic performance by creating a stable environment for active sites, leading to improved selectivity and reusability.…”