材料计算模拟与设计

研究方向：

二维材料的模拟计算研究，包括畴界缺陷体系以及二维异质结体系的电子结构、光、电、热电、输运等性质。

课程教学：

大学物理，大学物理实验

承担项目

1. 国家自然科学基金，BAs与金属半导体相互作用的研究，主要参与人

2. 国家自然科学基金，二维过渡金属硫化物畴界缺陷研究，参与人

代表性论文：

1.The magnetism of intrinsic structural defects in monolayer MoTe₂

Yi Li, Yaqiang Ma, Mingyu Zhao, Qian Sun, Jing Liu, Huiting Li and Xianqi Dai.

Journal of Alloys & Compounds, 2018, 735, 2363.

2. Electronic, thermoelectric, transport and optical properties of MoSe₂/BAs van der Waals heterostructures

Yi Li, Zhen Feng, Qian Sun, Yaqiang Ma, Yanan Tang and Xianqi Dai.

Results in Physics,2021, 23, 104010.

3.Band engineering of large scale graphene/hexagonal boron nitride in-plane heterostructure: Role of the connecting angle

Yi Li, Zhen Feng, Yaqiang Ma, Yanan Tang, Lufeng Ruan, Yin Wang and Xianqi Dai.

Physica E: Low-dimensional Systems and Nanostructures, 2021, 131, 114751.

4. Size-dependent magnetism of patterned MoTe₂ monolayer

Yi Li, Yaqiang Ma, Zhen Feng, Qian Sun, Renyi Li, Yanan Tang and Xianqi Dai.

Materials Research Express, 2019, 6, 126115.

5. Two-dimensional halogen-substituted graphdiyne: first-principles investigation of mechanical, electronic, optical, and photocatalytic properties.

Zhen Feng, Yi Li, Yanan Tang, Weiguang Chen, Renyi Li, Yaqiang Ma and Xianqi Dai.

Journal of Materials Science, 2020, 55, 8220.