First-principles method based electronic transport properties of two-dimensional SnSe2(1-x)X2x alloys

Jalil, Osama; Ahmad, Shahzad; Bilal, Asif; Younis, Usman; Liu, Xinke; Ang, Kah Wee; Iezekiel, Stavros

doi:10.1117/12.2555314

Cited by 1 publication

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“…[1][2][3] This quest for innovative energy harvesting approaches has spurred theoretical investigation of nanoscale 2D materials based on first principles calculations, characterized by unique combinations of electrical, optical, mechanical, and thermal properties. [4][5][6][7][8][9] Among these materials, transition metal dichalcogenides (TMDC) stand out as a distinctive group, defined by a general form MX 2 , where M represents a transition metal, paired with a chalcogen X. Molybdenum disulphide (MoS 2 ), a member of the TMDC family, has garnered significant attention owing to its exceptional optical, electronic, thermal, and mechanical properties. 10 The monolayer configuration of MoS 2 is recognized as a semiconductor material having a direct band gap, providing the advantage of band gap engineering for potential thermal energy harvesting within and beyond the visible regime.…”

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confidence: 99%

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

Rehman,

Khanam,

Ahmad

et al. 2024

Energy Harvesting and Storage: Materials, Devices, and Applications XIV

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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.

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