Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109857 - 109857
Published: July 17, 2024
Language: Английский
Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109857 - 109857
Published: July 17, 2024
Language: Английский
Micro and Nanostructures, Journal Year: 2024, Volume and Issue: 193, P. 207922 - 207922
Published: June 21, 2024
Language: Английский
Citations
33Chinese Journal of Physics, Journal Year: 2024, Volume and Issue: 91, P. 421 - 431
Published: Aug. 1, 2024
Language: Английский
Citations
30International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 88, P. 898 - 905
Published: Sept. 24, 2024
Language: Английский
Citations
29The Science of The Total Environment, Journal Year: 2024, Volume and Issue: 951, P. 175696 - 175696
Published: Aug. 26, 2024
Language: Английский
Citations
23Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 161853 - 161853
Published: Nov. 1, 2024
Language: Английский
Citations
18The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(28), P. 11827 - 11834
Published: June 26, 2024
Language: Английский
Citations
7Applied Surface Science, Journal Year: 2024, Volume and Issue: 658, P. 159851 - 159851
Published: March 7, 2024
Language: Английский
Citations
6Advanced Theory and Simulations, Journal Year: 2024, Volume and Issue: 7(6)
Published: May 5, 2024
Abstract In this work, point defects are proposed to modify the electronic and magnetic properties of SiP monolayer. Pristine monolayer is a non‐magnetic semiconductor 2D material with energy gap 1.52(2.21) eV as predicted by PBE(HSE06) functional. Single Si vacancy (), Si+P divacancy substituting one P atom () magnetize significantly Herein, total moments between 1.00 2.00 obtained . contrast, no magnetism induced single exchanging pair Si‐P positions (). Moreover, significant magnetization also achieved doping Li Cu atoms ( ), well ). Total 0.84 1.42 obtained. Interestingly, half‐metallicity observed in systems. When atom, F, Cl, Br impurities reduce bandgap, preserving its nature. moment 1.26 I atom. Results presented herein may introduce defected doped systems prospective candidates for spintronic optoelectronic applications.
Language: Английский
Citations
5ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(11), P. 12431 - 12444
Published: May 30, 2024
Biphenylene network (BPN) structures have garnered attention owing to the presence of 4-, 6-, 8-, and 12-membered rings in their unit cells, leading unique properties. Additionally, versatility aluminum (Al) combined with group V elements, particularly nitrogen (N) atoms, presents promising applications across various domains. These factors motivated us investigate BPN-AlN containing using density functional theory methods. lead large holes, making this structure useful for ion storage energy materials. This study contains stability (thermal, mechanical, dynamical), structural, electronic, thermoelectric, optical properties nanosheet. The dynamic proposed nanosheet was confirmed by absence negative modes phonon dispersion spectrum. Furthermore, minimal fluctuations ab initio molecular dynamics simulation, even at a high temperature 1500 K, prove thermal calculation leads nanosheet's melting temperature. has exhibited semiconductor behavior indirect band gap 4.025 eV. By investigating electron localization function, shows polar ionic bonds, which introduces as good candidate absorbing numerous substances like sensors. Seebeck coefficient exhibits highest peak values 359 μV/K (n-type) 305 (p-type) 300 K. ultralow lattice conductivity, approximately 0.46 W/mK confirms superior thermoelectric nanosheets. reveals significant absorption reflection ultraviolet light, highlighting potential protection. specific electronic imply that BPB-AlN may be used generation nano-optoelectronic technology design.
Language: Английский
Citations
5Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 52, P. 104996 - 104996
Published: Aug. 23, 2024
Language: Английский
Citations
5