Predicting a quaternary tungsten oxide for sustainable photovoltaic application by density functional theory

Sarker, Pranab; Al-Jassim, Mowafak M.; Huda, Muhammad N.

doi:10.1063/1.4936929

Title: Predicting a quaternary tungsten oxide for sustainable photovoltaic application by density functional theory

Journal Article · Mon Dec 07 00:00:00 EST 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4936929· OSTI ID:1236148

Sarker, Pranab ^[1]; Al-Jassim, Mowafak M. ^[2];

^[1]

Univ. of Texas, Arlington, TX (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

A quaternary oxide, CuSnW₂O₈ (CTTO), has been predicted by density functional theory (DFT) to be a suitable material for sustainable photovoltaic applications. CTTO possesses band gaps of 1.25 eV (indirect) and 1.37 eV (direct), which were evaluated using the hybrid functional (HSE06) as a post-DFT method. The hole mobility of CTTO was higher than that of silicon. Further, optical absorption calculations demonstrate that CTTO is a better absorber of sunlight than Cu₂ZnSnS₄ and CuIn_xGa_1–xSe₂ (x = 0.5). In addition, CTTO exhibits rigorous thermodynamic stability comparable to WO₃, as investigated by different thermodynamic approaches such as bonding cohesion, fragmentation tendency, and chemical potential analysis. Chemical potential analysis further revealed that CTTO can be synthesized at flexible experimental growth conditions, although the co-existence of at least one secondary phase is likely. Lastly, like other Cu-based compounds, the formation of Cu vacancies is highly probable, even at Cu-rich growth condition, which could introduce p-type activity in CTTO.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1236148

Alternate ID(s):: OSTI ID: 1228436

Report Number(s):: NREL/JA-5K00-64682; APPLAB

Journal Information:: Applied Physics Letters, Vol. 107, Issue 23; Related Information: Applied Physics Letters; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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