Designing Novel Zn-Decorated Inorganic B₁₂P₁₂ Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂ Sensing Materials

Abstract

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B 12 P 12 nanoclusters to CO 2 gas. Herein, a series of systems CO 2 −Zn−B 12 P 12 (E1−E4) are designed by adsorption of CO 2 on Zn-decorated B 12 P 12 nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B 12 P 12 delivers four geometries named as D1−D4, with adsorption energy values of −57.12, −22.94, −21.03, and −14.07 kJ/mol, respectively, and CO 2 adsorption on a pure B 12 P 12 nanocage delivers one geometry with an adsorption energy of −4.88 kJ/mol. However, the interaction of CO 2 with D1−D4 systems confers four geometries named as E1 (E ad = −75.12 kJ/mol), E2 (E ad = −25.89 kJ/mol), E3 (E ad = −42.43 kJ/mol), and E4 (E ad = −28.73 kJ/mol). Various electronic parameters such as dipole moment, molecular electrostatic potential analysis, frontier molecular orbital analysis, Q NBO , global descriptor of reactivity, and density of states are also estimated in order to understand the unique interaction mechanism. The results of these analyses suggested that Zn decoration on B 12 P 12 significantly favors CO 2 gas adsorption, and a maximum charge separation is also noted when CO 2 is adsorbed on the Zn−B 12 P 12 nanocages. Therefore, the Zn-decorated B 12 P 12 nanocages are considered as potential candidates for application in CO 2 sensors.

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

“…DOS analysis is proved to a very beneficial for unveiling the great charge density shifting in a molecule 24,39,40 . The distribution of HOMO and LUMO orbitals on entire molecules is expressed in Figure 4 and DOS plots are present in Figure 5.…”

“…Excitation energy is yet another tool to unveil the performance of a solar cell 39,41 . Generally, low values of excitation energy offer high power conversion efficiency.…”

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

“…The HOMO-LUMOe nergy gap, also called the bandgap, plays avital role in charge transfer and overall enhancement of power conversion efficiency. [38][39][40][41][42] There is an inverse trend between charge transfer and HOMO-LUMO gap, that is,anarrow bandgapo ffers ah igh charget ransfer rate. The energy gap of the reference molecule is 3.05 eV.T he HOMO-LUMO energy gaps of HB1-HB10 are 2.90, 2.96, 2.98, 2.99, 2.94, 2.95, 2.93, 2.88, 2.82, and 2.86 eV,r espectively.A ll designed molecules exhibit an arrow HOMO-LUMOe nergy gap compared with that of the R molecule.…”

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

“…Lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) are known frontier molecular orbitals. In molecular orbital theory, the LUMO is considered as valence band and HOMO is considered as conduction and the gap between these two bands are known as band gap or in simple words it is known as HOMO-LUMO energy gap 20,[24][25][26][27][28] . Energy gap is very important tool for analyzing the overall photovoltaic properties of a solar cell as it directly affected the rate of charge transfer between two molecular orbitals.…”