MXene Phase with C-3 Structure Unit: A Family of 2D Electrides

Autor(es):Mostrar menos -

Bae, Soungmin ^[1] ; Espinosa-Garcia, William ^{[2, 3]} ; Kang, Yoon-Gu ^[4] ; Egawa, Noriyuki ^[1] ; Lee, Juho ^[5] ; Kuwahata, Kazuaki ^[1] ; Khazaei, Mohammad ^{[1, 6]} ; Ohno, Kaoru ^[1] ; Kim, Yong-Hoon ^[5] ; Han, Myung Joon ^[4] ; Hosono, Hideo ^[6] ; Dalpian, Gustavo M. ^[2] ; Raebiger, Hannes ^[1]

Afiliação do(s) autor(es)

^[1] Yokohama Natl Univ, Dept Phys, Yokohama, Kanagawa 2408501 - Japan

^[2] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil

^[3] Univ San Buenaventura Medellin, Fac Ingenierias, Grp Invest Modelamiento & Simulac Computac, Colombia 050010 - Colombia

^[4] Korea Adv Inst Sci & Technol KAIST, Dept Phys, Daejeon 34141 - South Korea

^[5] Korea Adv Inst Sci & Technol KAIST, Dept Elect Engn, Daejeon 34141 - South Korea

^[6] Tokyo Inst Technol, Mat Res Ctr Element Strategy, Yokohama, Kanagawa 2268503 - Japan

• Tipo de documento: Artigo Científico
• Fonte: ADVANCED FUNCTIONAL MATERIALS; v. 31, n. 24 MAR 2021.
• Citações Web of Science: 0

Resumo

A new structural phase is discovered for M2CO2 MXenes with M = Sc, Y, La, Lu, Tm, and Ho. The hexagonal carbon layer sandwiched between M atoms, typical for MXenes, is transformed into C-3 trimers with anionic electrons localized in quasi zero-dimensional lattice spaces in-between the C-3 units, so the systems can be described as {[}M-6 C-3 O-6](+II) : 2e(-) electrides. The systems are readily ionized into {[}M-6 C-3 O-6](+II) with very low ionization energy via an anti-doping mechanism. It is shown that this new structure of Sc2CO2 can bind multiple lithium atoms, with low migration barriers. The findings indicate that these M2CO2 MXenes with unusual carbon trimers are a new family of 2D electride insulators with the potential for charge storage applications, thermal field emission, and as anode material in lithium batteries. (AU)

• Processo FAPESP: 17/02317-2 - Interfaces em materiais: propriedades eletrônicas, magnéticas, estruturais e de transporte
• Beneficiário: Adalberto Fazzio
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 19/11230-3 - Efeitos de dopagem em materiais quânticos
• Beneficiário: William Fernando Espinosa García
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado