Structural, electronic and magnetic properties of aluminium phosphide nanotube doped by cobalt, nickel and manganese

New Cap-Holed AlP, GaP, and InP Nanotubes

“…The E g value of the (5,5) ch -GaPNT is 2.63 eV and that of the (5,5) ch -AlPNT is 2.78 eV, as obtained using the B3LYP/LanL2DZ. Experimental E g values of GaP and AlP in the bulk have been reported as 2.32 and 2.52 eV, respectively. ,,, Moreover, the E g of the (5,5) ch -InPNT is 2.12 eV, as calculated with the B3LYP/LanL2DZ, which is similar to that experimental value of ∼1.75 eV reported , for the InP NT. Nevertheless, it is currently not an easy task to determine the appropriate method to accurately evaluate the E g value because of the lack of experimental data and theoretical calculations for the systems at hand.…”

“…Regarding the Al–P bond length, reports indicate that the single bonds lie between 2.330 and 2.681 Ȧ, depending upon the interacting species. , This suggests that the Al–P bond in (5,5) ch -AlPNT corresponds to a single bond (Tables and ). The Al–P bond lengths are similar to those of the zigzag AlPNTs reported in the literature. ,,,, Finally, the In–P bond length is of the order of 2.49–2.55 Ȧ, which are values similar to 2.541 Ȧ, as reported for the pure InP structure. , Douglas and Theopold reported an experimental value of 2.62 Ȧ corresponding to the In–P single bond in an In 2 P 2 cluster with square geometry. Ming-Der Su et al have suggested a triple In–P bond with lengths between 2.3 and 2.46 Ȧ as determined computationally.…”

“…The structural, electronic, magnetic, and reactivity properties of GaPNTs in the armchair and zigzag chirality have been investigated by computational chemistry. Results indicate varied and interesting applications such as drug delivery, particularly for 5-fluorouracil, hydrogen storage, as well as in the fabrication of spintronic and nanoelectronic devices. − AlPNTs have been studied and characterized computationally for the first time by Lisenkov et al The use of these NTs as hydrazine sensors for biomedical applications and as sensors of toxic gases such as acrolein and hydrogen sulfide has been investigated. − On the other hand, the inclusion of transition metals (Co, Ni, Mn) in the structure of AlPNTs allows modulating their electronic and magnetic properties . Another example of NTs is that concerned with the InPNTs.…”

RETRACTED: Potential application of AlP nanosheet semiconductor in the detection of toxic phosgene, thiophosgene, and formaldehyde gases

“…Sensors based on AlP nanostructures have been used extensively owing to their cost-effectiveness, small size, simple measuring electronics and easy production. The interaction of various chemicals with AlPNS has been previously investigated [55][56][57][58][59][60][61][62][63]. Cao et al employed density functional Becke three-parameter Lee-Yang-Parr (B3LYP) to inspect the impact of Ir-decoration on AlPNS sensing performance in the detection of a sulfonamide drug [64].…”

Tuning the potentials of aluminum phosphide nanotube photocatalyst for wastewater treatment through band gap engineering: a DFT study

“…On the other hand, Aluminum Phosphide nanotubes (AlPNTs) were rarely investigated. For example, a report by Mohmoodabadi et al (2019) on the electronic properties of AlP nanotubes revealed that AlP nanotubes are semiconductors with a direct band gap of 2.64 eV [18]. Their report also revealed that the semi-conductivity of AlP nanotubes remains unchanged under doping conditions.…”