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Electronic, vibtational and transport properties of quasi-one dimensional transition metal dichalcogenide structures

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2019-12

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Izmir Institute of Technology

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Yes

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Abstract

Thermoelectric materials have attracted great attention due to their ability to convert heat to electrical energy. As the application area of nanoscience expands, nanostructuring becomes a promising approach for enhancing thermoelectric properties. In this thesis, thermoelectric enhancement of the T-phase HfSe2 structures is studied via nanostructuring. Density functional theory (DFT) based electronic and vibrational spectra of two-dimensional (2D) and quasi-one dimensional T-phase HfSe2 structures are investigated and their ballistic thermoelectric transport properties are examined within the Landauer formalism. For the first time, it was reported that the nanoribbons of the Tphase HfSe2 are dynamically stable and semiconducting materials. They have promising thermoelectric properties. We reported the enhancement of the p-type ZT parameter of T-phase HfSe2 at both low and high temperatures. Moreover, the width dependency of the thermoelectric properties of the nanoribbons are studied.
Termoelektrik malzemeler, ısı ve elektrik enerjisi arasında çevirim yapabildikleri için büyük ilgi çekmektedirler. Nanobilimdeki uygulama alanları genişledikçe, termoelektrik verimliliği artırmada, nanoyapılandırma umut vadeden bir yaklas¸ım olmuştur. Bu çalışmada, T-fazına sahip HfSe2 yapısının termoelektrik verimliliğinin nanoyapılandırma ile artırılması çalışılmıştır. Yoğunluk fonksiyoneli (DFT) teorisi kullanılarak, iki boyutlu ve kuasi-bir boyutlu malzemelerin elektronik ve titreşimsel bant yapıları incelenmiş ve balistik termal taşınım özellekleri Landauer formalizmi kullanılarak elde edilmiştir. İlk defa bu çalışmada, T-fazı HfSe2’nin kuasi-bir boyutlu nanoşeritleri incelenmiştir. Dinamik olarak kararlı bulunmuşlardır ve her bir malzeme yarı iletken karaktere sahiptir. Hem düşük, hem de yüksek sıcaklıklarda p-type ZT parametresinde artış hesaplanmıştır. Nanoşeritlerin kalınlıklarına bağlı termoelektrik özellikleri de incelenmiştir.

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Thesis (Master)--Izmir Institute of Technology, Physics, Izmir, 2019
Includes bibliographical references (leaves: 38-43)
Text in English; Abstract: Turkish and English

Keywords

Statistical physics, Condensed matter physics, Quantum transport, Thermoelectric materials, Fizik ve Fizik Mühendisliği, Physics and Physics Engineering

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