Thermoelectric investigation of transition metal oxide NiO 2 : A first principles study

International Journal of Energy ResearchVolume 46, Issue 6 p. 8527-8535 TECHNICAL NOTE Thermoelectric investigation of transition metal oxide NiO2: A first principles study Aadil Fayaz Wani, Aadil Fayaz Wani Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorBindu Rani, Bindu Rani Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorU. B. Sharopov, U. B. Sharopov orcid.org/0000-0002-6877-6812 Physical-Technical Institute, Uzbekistan Academy of Sciences, Tashkent, UzbekistanSearch for more papers by this authorShobhna Dhiman, Shobhna Dhiman Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorKulwinder Kaur, Corresponding Author Kulwinder Kaur kulwinderkaur@pec.edu.in orcid.org/0000-0002-2790-0987 Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, India Correspondence Kulwinder Kaur, Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh 160012, India. Email: kulwinderkaur@pec.edu.inSearch for more papers by this author Aadil Fayaz Wani, Aadil Fayaz Wani Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorBindu Rani, Bindu Rani Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorU. B. Sharopov, U. B. Sharopov orcid.org/0000-0002-6877-6812 Physical-Technical Institute, Uzbekistan Academy of Sciences, Tashkent, UzbekistanSearch for more papers by this authorShobhna Dhiman, Shobhna Dhiman Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, IndiaSearch for more papers by this authorKulwinder Kaur, Corresponding Author Kulwinder Kaur kulwinderkaur@pec.edu.in orcid.org/0000-0002-2790-0987 Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh, India Correspondence Kulwinder Kaur, Department of Applied Sciences, Punjab Engineering College (Deemed to be University), Chandigarh 160012, India. Email: kulwinderkaur@pec.edu.inSearch for more papers by this author First published: 15 February 2022 https://doi.org/10.1002/er.7741Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Summary The structural, electronic, and thermoelectric transport properties of two-dimensional (2D) NiO2 are investigated with the help of combined density functional theory and semi-classical Boltzmann transport equations. Formation energy and phonon dispersion are in support of the chemical and dynamical stability of NiO2. Calculations reveal the semiconducting nature of the monolayer with indirect band-gap of 1.65 eV. Based on the electronic band structure, the variation of transport properties with chemical potential (μ) at different temperatures (300, 500, and 700 K) are explored. Elastic constant, deformation potential constants, and effective masses are calculated to obtain the exact value of relaxation time and mobility of charge carriers at different temperatures. The maximum value of Seebeck coefficient and electrical conductivity is −2674 μVK−1 and 9.92 × 105 Sm−1, respectively, while the peak value of electronic thermal conductivity is 7.22 Wm−1 K−2 leading to ZT of 0.506. The transport properties indicate that the monolayer can be used efficiently for collective response of transport properties. Volume46, Issue6May 2022Pages 8527-8535 RelatedInformation