Theoretical investigation on harvesting thermal energy beyond the visible spectrum in Ta-doped monolayer MoS2

Abstract

To harvest both light and heat for sensor applications, we present a theoretical investigation using first-principles calculations on monolayer MoS 2 to exploit its electronic and optical properties, within and beyond the visible spectrum. By increasing doping concentrations of Ta in monolayer MoS 2 , we achieve a modulating band gap to capture the entire lower energy visible spectrum, extending deep into the infrared region, in contrast to strain engineering where only corrections in band gap can take place. By calculating the Seebeck coefficient, we explore a heat-absorbing aspect of energy harvesting through a reduction in the band gap, dragging the operating wavelengths into the infrared region with a change in the direct nature of the band gap to an indirect while within the visible spectrum. The results provide comprehensive information and open up a way to employ Ta-doped monolayer MoS 2 in photovoltaic sensing applications.