Hydrogenation-driven phase transition in single-layer TiSe2

Iyikanat F., Kandemir A., Ozaydin H., Senger R., Sahin H.

Nanotechnology, cilt.28, sa.49, 2017 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 28 Sayı: 49
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1088/1361-6528/aa94ab
  • Dergi Adı: Nanotechnology
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: first-principles, monolayer, phase transition, heat capacity, hydrogenation
  • Dokuz Eylül Üniversitesi Adresli: Hayır

Özet

First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2.