Two-dimensional Ti2C monolayer (MXene): surface functionalization, induced metal, semiconductor transition

Berna AKGENC

Makale detayları

Two-dimensional Ti2C monolayer (MXene): surface functionalization, induced metal, semiconductor transition

Yazarlar:

Berna AKGENC

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2019 Vol.43 Issue 5, pp.531-539

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000758959

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101

Özet:

 

Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lot  of attention because of their tunable electronic and magnetic properties depending on surface functionalization. In the  present work, the structural, electronic, and magnetic properties of both T and H phases of bare Ti2C and fully surface  terminated Ti2 CT2 (T = -F, = O, -OH) are calculated using a set of first principles calculations. The ground state  structures of Ti2 CT2 are computed in two and four different configurations for both H and T phases, respectively. We  demonstrate that while H phase of Ti2C exhibits half-metallic behavior with magnetic moments of 2 μB per formula  unit, it displays metallic behavior with magnetic moments of 1.27 μB , 0.25 ?B per formula unit, and semiconductor  behavior with 0.35 eV band gap in -F, -OH, and =O surface functionalization, respectively. We also show that while  T phase of Ti2C exhibits metallic behavior with magnetic moment of 1.89 μB per formula unit, it stays in metallic  nonmagnetic behavior in both -F and -OH. Meanwhile, it displays semiconductor behavior with 0.25 eV band gap in -O  surface functionalization. We expect that our results can advance the future applications of MXenes from energy storage  to spintronic.

Makale detayları

Two-dimensional Ti2C monolayer (MXene): surface functionalization, induced metal, semiconductor transition

Yazarlar: Berna AKGENC

Yayıncı: TUBITAK

Ana Başlıklar: Fizik

Dergi: Turkish Journal of Physics 2019 Vol.43 Issue 5, pp.531-539

Belge Tipi: Makale

Yayın Tarihi: 9/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000758959

Sıklık: İki Aylık

eISSN: 1303-6122

pISSN: 1300-0101

Sayı

Yazarlar:

Berna AKGENC

Yayıncı:

TUBITAK

Ana Başlıklar:

Fizik

Dergi:

Turkish Journal of Physics 2019 Vol.43 Issue 5, pp.531-539

Belge Tipi:

Makale

Yayın Tarihi:

9/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000758959

Sıklık:

İki Aylık

eISSN:

1303-6122

pISSN:

1300-0101