4 papers
Thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers
M. Vallinayagam, A. E. Sudheer, A. Kumar +5
We report a comprehensive investigation of the thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers (JL) using spin-polarized first-principles calculations. Ab in…
Prediction of atomic H adsorption energies in metalloid doped MSSe (M = Mo/W) Janus layers: A combined DFT and machine learning study
G. Tejaswini, Anjana E Sudheer, Amrendra Kumar +9
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoele…
A review on the Parameter Space Concept and its use for crystal structure determination
Matthias Zschornak, Muthu Vallinayagam, Melanie Nentwich +2
We present a comprehensive review of the emerging crystal structure determination method Parameter Space Concept (PSC), which solves and refines either partial or complete crystal…
Thermoelectric properties of Lead halide Janus layers -- A theoretical investigation
A. E. Sudheer, M Vallinayagam, G Tejaswini +5
Thermoelectric materials offer a promising route for efficient heat-to-power conversion. In search of materials functional at high and low operating temperatures, we investigate th…