Physics and Astronomy, Instrumentation, Atomic and Molecular Physics, and Optics
4
Scopus Publications
30
Scholar Citations
3
Scholar h-index
1
Scholar i10-index
Scopus Publications
Probing the structural and electronic properties of MAX phases and their corresponding MXenes using first-principles calculations Aseema Banu, Sastipriyaa Padmanaaban, Ramesh Kannan, Sujin P. Jose Zeitschrift Fur Physikalische Chemie, 2025 This study delves into the theoretical exploration of the structural and electronic characteristics of 2D monolayer MXenes (M n + 1X n ) by the elimination of Al layers from their corresponding MAX-phases, M n + 1AX n (n = 1–3), through meticulous first-principles calculations. The study encompasses structural optimization and the determination of key ground state properties, including equilibrium lattice constants, energy (E 0), and volume (V 0) of both MXenes and their corresponding MAX phases. Consequently, we investigated the comparative study of the electronic properties of M n + 1AlC n (M = Ti, V, or Cr) (n = 1–3) and their MXenes for the first time by calculating the Bader charge analysis (MAX phase only) and the density of states (DOS). The analysis extends to the density of states and Bader charge assessments, facilitating a comprehensive comparison. Remarkably, the MXene monolayer showcases an elevated density of states at the Fermi level compared to its MAX phase counterpart. This disparity stems from the redistribution of 3d electrons near the Fermi level following the removal of Al layers, consequently enhancing electronic conductivity. Cohesive energy and formation energy calculations affirm the structural stability of these compounds. Furthermore, our computed values are meticulously cross-referenced with existing experimental and theoretical data, stimulating the reliability and significance of our findings.
Probing the structural and electronic properties of MAX phases and their corresponding MXenes using first-principles calculations A Banu, S Padmanaaban, R Kannan, SP Jose Zeitschrift für Physikalische Chemie 239 (1), 59-77 , 2025 2025 Citations: 1
Partial correlation of optical, electrical and magnetic properties of nanosized Zn–Cr–La ferrite particles synthesized by sonochemical method M Sivabharathy, SA Shree, N Lenin, BM Praveen, PS Aithal, RR Kannan, ... Materials Today Communications 33, 104500 , 2022 2022 Citations: 5
Electrochemical behavior of MnO2/MWCNT nanocomposites for electrode material in supercapacitor RR Kannan, N Lenin, AA Banu, M Sivabharathy Materials Letters 314, 131887 , 2022 2022 Citations: 14
Shape memory effect of CuxAl1-xnitinol/MWCNT nanocomposites for actuators in MEMS RR Kannan, M Sivabharathy, N Lenin Sensors and Actuators A: Physical 334, 113327 , 2022 2022 Citations: 8
Anchoring manganese on multiwalled carbon nanotubes for super capacitor applications R Ramesh Kannan, M Sivabharathy Journal of Computational and Theoretical Nanoscience 17 (5), 2279-2283 , 2020 2020 Citations: 2
PREPARATION, STRUCTURAL AND MORPHOLOGICAL STUDIES OF MANGANESE DOPED MWCNT NANOCOMPOSITES MS R Ramesh kannan International seminar on Nanoscience and Technology-2016 3 (SPECIAL ISSUE-3 … , 2016 2016
Effect of annealing temperature on the formation of Manganese doped Specialty Multiwalled carbon nanotubes (SMW-200) prepared through Solvo-thermal method R kannan R International Journal of Latest Research in Engineering and Technology 2 … , 2016 2016
An experimental study on effect of thermal properties of PVDF Polymer M Sivabharathy, A Senthilkumar, R Rameshkannan, NS Banu, PI Devi, ... International Journal of ChemTech Research 7 (IJCRGG), 218-222 , 2014 2014
MOST CITED SCHOLAR PUBLICATIONS
Electrochemical behavior of MnO2/MWCNT nanocomposites for electrode material in supercapacitor RR Kannan, N Lenin, AA Banu, M Sivabharathy Materials Letters 314, 131887 , 2022 2022 Citations: 14
Shape memory effect of CuxAl1-xnitinol/MWCNT nanocomposites for actuators in MEMS RR Kannan, M Sivabharathy, N Lenin Sensors and Actuators A: Physical 334, 113327 , 2022 2022 Citations: 8
Partial correlation of optical, electrical and magnetic properties of nanosized Zn–Cr–La ferrite particles synthesized by sonochemical method M Sivabharathy, SA Shree, N Lenin, BM Praveen, PS Aithal, RR Kannan, ... Materials Today Communications 33, 104500 , 2022 2022 Citations: 5
Anchoring manganese on multiwalled carbon nanotubes for super capacitor applications R Ramesh Kannan, M Sivabharathy Journal of Computational and Theoretical Nanoscience 17 (5), 2279-2283 , 2020 2020 Citations: 2
Probing the structural and electronic properties of MAX phases and their corresponding MXenes using first-principles calculations A Banu, S Padmanaaban, R Kannan, SP Jose Zeitschrift für Physikalische Chemie 239 (1), 59-77 , 2025 2025 Citations: 1
PREPARATION, STRUCTURAL AND MORPHOLOGICAL STUDIES OF MANGANESE DOPED MWCNT NANOCOMPOSITES MS R Ramesh kannan International seminar on Nanoscience and Technology-2016 3 (SPECIAL ISSUE-3 … , 2016 2016
Effect of annealing temperature on the formation of Manganese doped Specialty Multiwalled carbon nanotubes (SMW-200) prepared through Solvo-thermal method R kannan R International Journal of Latest Research in Engineering and Technology 2 … , 2016 2016
An experimental study on effect of thermal properties of PVDF Polymer M Sivabharathy, A Senthilkumar, R Rameshkannan, NS Banu, PI Devi, ... International Journal of ChemTech Research 7 (IJCRGG), 218-222 , 2014 2014
