Owing to their low lattice thermal conductivity, many compounds of the n(PbTe)-m(Bi Te ) homologous series have been reported in the literature with thermoelectric (TE) properties that still need improvement. For this purpose, in this work, we have implemented the band engineering approach by applying biaxial tensile and compressive strains using the density functional theory (DFT) on various compounds of this series, namely Bi Te , PbBi Te , PbBi Te and Pb Bi Te . All the fully relaxed Bi Te , PbBi Te , PbBi Te and Pb Bi Te compounds are narrow band-gap semiconductors. When applying strains, a semiconductor-to-metal transition occurs for all the compounds. Within the range of open-gap, the electrical conductivity decreases as the compressive strain increases. We also found that compressive strains cause larger Seebeck coefficients than tensile ones, with the maximum Seebeck coefficient being located at −2%, −6%, −3% and 0% strain for p-type Bi Te , PbBi Te , PbBi Te and Pb Bi Te , respectively. The use of the quantum theory of atoms in molecules (QTAIM) as a complementary tool has shown that the van der Waals interactions located between the structure slabs evolve with strains as well as the topological properties of Bi Te and PbBi Te . This study shows that the TE performance of the n(PbTe)-m(Bi Te ) compounds is modified under strains.