5 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…
Linearization Routines for the Parameter Space Concept to determine Crystal Structures without Fourier Inversion (Centrosymmetric cases in two and three-dimensional parameter space)
Muthu Vallinayagam, Melanie Nentwich, Dirk C. Meyer +1
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected struct…