Tunable Electronic and Optical Properties of Al- and Fe-Doped Lizardite/h-BN Heterostructures

Abstract

Recent advancements in the chemical substitution of clay minerals have yielded promising results in the development of innovative materials. The utilization of the serpentine mineral lizardite holds significance not only due to its abundance in nature but also for its environmentally friendly characteristics. A comprehensive investigation of a lizardite/h-BN van der Waals heterostructure in the presence of impurities has been conducted. Formation energy calculations for the 12 possible heterostructures demonstrate the chemical stability of all configurations. The analysis of energy bands and density of states reveals the altered electronic properties of the system attributed to impurities. Substituting Al for Mg and Si induces a transition to a metallic state, whereas characteristics due to Fe substitution depend on its position. Substituting Fe for Mg results in a metallic nature, while substitution for Si maintains semiconducting behavior with a reduced band gap compared to the pristine case. Furthermore, the modified optical properties of the heterostructures broaden the potential applications of h-BN and the clay mineral, leading to significant advancements in optoelectronic and field-effect devices.