Electronic Transport Properties of Molecular Clusters Sb 4 O 6 , P 4 Se 3 , and P 4 O 6 .

Inorganic molecular crystal (IMC) is a trending class of materials in which structural units comprise molecular cages or clusters bonded via van der Waal forces. The structure-property relationship in IMCs is less known due to the unusual assembly of molecular clusters in these materials. In this paper, the density functional theory-calculated electronic transport properties of the molecular clusters of antimony oxide (Sb 4 O 6 ), phosphorus triselenide (P 4 Se 3 ), and phosphorus trioxide (P 4 O 6 ) are described in detail. The calculated values of highest occupied molecular orbital-lowest unoccupied molecular orbital gaps appeared as 5.487, 2.296, and 4.425 eV for Sb 4 O 6 , P 4 Se 3 , and P 4 O 6 , respectively. The work was carried out to explore the charge transport mechanism in IMCs in order to disclose their potential in practical applications. The calculations involved charge-transfer integral based on Marcus theory to compute the electronic coupling ( V ), reorganization energies (λ), and hopping rate ( k ) in the structures. The hopping rate for Sb 4 O 6 , P 4 Se 3 , and P 4 O 6 is found as 8.49 × 10 -12 , 1.28 × 10 -14 , and 2.51 × 10 -20 s -1 , respectively. The transport properties of Sb 4 O 6 are found better, which predicts the application of the relevant IMC for device grade applications. The findings of this study are important for future application of the IMCs in electronic and optoelectronic applications.