Details

Autor(en) / Beteiligte

• Zhang, Wanyunfei
• Cai-Juan, Xia
• Xu-Mei, Zhao
• Guo-Qing, Zhang
• Lian-Bi, Li
• Yao-Heng, Su
• Qing-Long, Fang

Titel

First-principles studies on the electronic and contact properties of monolayer Ga2STe–metal contacts

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (15), p.11958-11967

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2024

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Monolayer (ML) Janus III–VI compounds have attracted the use of multiple competitive platforms for future-generation functional electronics, including non-volatile memories, field effect transistors, and sensors. In this work, the electronic and interfacial properties of ML Ga2STe–metal (Au, Ag, Cu, and Al) contacts are systematically investigated using first-principles calculations combined with the non-equilibrium Green's function method. The ML Ga2STe–Au/Ag/Al contacts exhibit weak electronic orbital hybridization at the interface, while the ML Ga2STe–Cu contact exhibits strong electronic orbital hybridization. The Te surface is more conducive to electron injection than the S surface in ML Ga2STe–metal contact. Quantum transport calculations revealed that when the Te side of the ML Ga2STe is in contact with Au, Ag and Cu electrodes, p-type Schottky contacts are formed. When in contact with the Al electrode, an n-type Schottky contact is formed with an electron SBH of 0.079 eV. When the S side of ML Ga2STe is in contact with Au and Al electrodes, p-type Schottky contacts are formed, and when it is in contact with Ag and Cu electrodes, n-type Schottky contacts are formed. Our study will guide the selection of appropriate metal electrodes for constructing ML Ga2STe devices.