Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO2 and SnO via First-Principles Simulations

Park, Jongwoo; Saidi, Wissam A.; Chorpening, Benjamin; Duan, Yuhua

doi:10.1021/acs.jpcc.1c05716

Title: Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO₂ and SnO via First-Principles Simulations

Journal Article · Wed Oct 06 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c05716· OSTI ID:1827361

^[1];

^[2]; Chorpening, Benjamin ^[1];

^[1]

National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Univ. of Pittsburgh, PA (United States)

Tin metal oxides SnO_x (x = 1, 2) have gained interest as gas-sensing materials. For their applications as high-temperature sensors, however, a better understanding of their temperature dependence sensing responses is needed. Here, we comparatively quantify the temperature-dependent electronic band gaps and optical properties of SnO₂ and SnO using first-principles calculations. Without considering the temperature effect, SnO₂ and SnO are predicted to have direct and indirect band gaps of 2.18 and 1.66 eV, respectively, at the PBE + U-GGA level that we employed. The temperature effect on the electronic and optical properties is captured by taking account of the electron–phonon interaction. Band gap renormalization with temperature is calculated via the Allen–Heine–Cardona theory. For both oxides, we find a monotonic decrease in the electronic band gap such that renormalization at zero point (0 K) is ~–0.17 and ~–0.52 eV at 1000 K. These results are also analyzed by employing an analytical equation that helps characterize the band gap shift with temperature. In addition, the optical properties at finite temperatures are simulated using the frozen-phonon method that combines electron–phonon coupling with the momentum matrix. As temperature increases, the optical property spectra are smoothed because of the smearing effect, which diminishes optical constants at shorter wavelengths. Our results are of interest for high-temperature functional materials in applications of optical detection.

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Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FWP-1022427

OSTI ID:: 1827361

Report Number(s):: DOE/NETL-2021/2761

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 40; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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