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Reducing thermal conductivity ($\kappa$) is an efficient way to boost thethermoelectric performance to achieve direct solid-state conversion toelectrical power from thermal energy, which has lots of valuable applicationsin reusing waste resources. In this study, we propose an effective approach forrealizing low $\kappa$ by introducing lone-pair electrons or making thelone-pair electrons stereochemically active through bond nanodesigning. As acase study, by cutting at the (111) cross section of the three-dimensionalcubic boron arsenide (c-BAs), the $\kappa$ is lowered by more than one order ofmagnitude in the resultant two-dimensional system of graphene-like BAs (g-BAs)due to the stereochemically activated lone-pair electrons. Similar concept canbe also extended to other systems with lone-pair electrons beyond BAs, such asgroup III-V compounds, where a strong correlation between $\kappa$ modulationand electronegativity difference for binary compounds is found. Thus, thelone-pair electrons combined with a small electronegativity difference could bethe indicator of lowering $\kappa$ through bond nanodesigning to change thecoordination environment. The proposed approach for realizing low $\kappa$ andthe underlying mechanism uncovered in this study would largely benefit thedesign of thermoelectric devices with improved performance, especially infuture researches involving novel materials for energy applications.

Activated lone-pair electrons lead to low lattice thermal conductivity: a case study of boron arsenide