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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Electrode variability and its impact on the characteristics of M@C80 molecular junctions (M = P, S, As, Se)
AU - Oda, Anhar A.
AU - Al-Jobory, Alaa A.
AU - Nawaf, Sameer
AU - Lattoofi, Nabeel F.
AU - Motlak, Moaaed
AU - Ismael, Ali
PY - 2025/7/4
Y1 - 2025/7/4
N2 - Consideration how electrons move through molecular junctions will enable researchers to create superior thermoelectric energy conversion materials. This research applies density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism to study the electronic and thermoelectric behavior of metalloid-endohedral fullerenes (M@C80, M = P, S, As, Se) connected to gold and graphene electrodes. The transmission coefficient T(E) undergoes significant changes when metalloids are introduced into C80, which creates unique electronic transport characteristics. Metalloid-doped systems achieve notable improvements in thermoelectric response and performance metrics like the Seebeck coefficient (S) and figure of merit (ZT), especially when integrated with graphene electrodes. Se@C80 surpasses all other dopants in terms of thermal conductance and thermoelectric performance across both tested electrode types. Doping with metals is critical since it is important to change electronic transport properties and improve thermoelectric efficiency, which provides useful information for developing new molecular electronics and nanoscale energy conversion devices.
AB - Consideration how electrons move through molecular junctions will enable researchers to create superior thermoelectric energy conversion materials. This research applies density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism to study the electronic and thermoelectric behavior of metalloid-endohedral fullerenes (M@C80, M = P, S, As, Se) connected to gold and graphene electrodes. The transmission coefficient T(E) undergoes significant changes when metalloids are introduced into C80, which creates unique electronic transport characteristics. Metalloid-doped systems achieve notable improvements in thermoelectric response and performance metrics like the Seebeck coefficient (S) and figure of merit (ZT), especially when integrated with graphene electrodes. Se@C80 surpasses all other dopants in terms of thermal conductance and thermoelectric performance across both tested electrode types. Doping with metals is critical since it is important to change electronic transport properties and improve thermoelectric efficiency, which provides useful information for developing new molecular electronics and nanoscale energy conversion devices.
KW - C molecular junctions
KW - Fullerene
KW - Thermal conductivity
KW - Thermoelectric characteristics
KW - Transmission coefficient
U2 - 10.1016/j.mssp.2025.109822
DO - 10.1016/j.mssp.2025.109822
M3 - Journal article
AN - SCOPUS:105009722227
VL - 199
JO - Materials Science in Semiconductor Processing
JF - Materials Science in Semiconductor Processing
SN - 1369-8001
M1 - 109822
ER -