MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials MatHub-2d: 二维材料输运数据库及其高迁移率二维 半导体材料高通量筛选应用

Yao，Mingjia1; Ji，Jialin1; Li，Xin2; Zhu，Zhenyu1; Ge，Jun Yi1,3; Singh，David J.4; Xi，Jinyang1,3; Yang，Jiong1,3; Zhang，Wenqing5,6

2023

10.1007/s40843-022-2401-3

Science China Materials   影响因子和分区

2095-8226

2199-4501

Two-dimensional materials (2DMs) provide remarkable physical and chemical properties not found in other classes of materials. A crucial property for electronic device applications is carrier mobility. We report the use of high-throughput computational screening to discover high-mobility 2DM semiconductors. The results are based on a newly developed MatHub-2d database containing structural information and ab initio data on ~1900 2DM entries. Search criteria based on the band gap, magnetism, elasticity, and deformation potential are used. Following an initial screening, which leaves 133 candidates, we evaluate mobilities based on the deformation potential method and Boltzmann transport theory. Finally, we predict 19 2DMs with high mobilities (>10 cm V s) at room temperature and good dynamic stability. These compounds have favorable mobilities due to combinations of small deformation potential constants, large elastic moduli, and small effective masses. Notably, there are two types of compounds, particularly BX (X = P, As, Sb) and ZO (Z = Ge, Sn, Pb), with in-plane isotropic high mobilities. Flower-like chemical bonds benefit good p-type and n-type electrical transport in BX, while Z-O antibonding states cause favorable electron conduction in ZO-type 2DMs. In addition to these 2DMs, SiP, GaO, and GeN also exhibit high electron mobilities, which have never been reported. The predicted high-mobility 2DMs provide new opportunities for semiconductor electronic devices. [Figure not available: see fulltext.].

high-throughput computational screening MatHub-2d mobility two-dimensional materials

SCI ; EI

中文

通讯

National Key Research and Development Program of China["2021YFB3502200","2018YFB0703600","2019YFA0704901"] ; National Natural Science Foundation of China["52172216","92163212","12174242"] ; Key Research Project of Zhejiang Laboratory[2021PE0AC02] ; Guangdong Innovation Research Team Project[2017ZT07C062] ; Guangdong Provincial Key-Lab program[2019B030301001] ; Shenzhen Municipal Key-Lab program[ZDSYS20190902092905285]

Materials Science

Materials Science, Multidisciplinary

WOS:000974535700001

SCIENCE PRESS

20231713947034

Bond strength (chemical) ; Computation theory ; Electronic structure ; Energy gap ; Gallium compounds ; Nitrogen compounds ; Statistical mechanics ; Thermoelectric equipment

Thermoelectric Energy:615.4 ; Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory:721.1 ; Physical Chemistry:801.4 ; Mathematical Statistics:922.2 ; Mechanics:931.1

2-s2.0-85152965362

Scopus

1.Materials Genome Institute,Shanghai University,Shanghai,200444,China
2.State Key Laboratory of Functional Materials for Informatics,Shanghai Institute of Microsystem and Information Technology,Chinese Academy of Sciences,Shanghai,200050,China
3.Zhejiang Laboratory,Hangzhou,311100,China
4.Department of Physics and Astronomy,University of Missouri,Columbia,65211,United States
5.Department of Materials Science and Engineering and Shenzhen Institute for Quantum Science & Technology,Southern University of Science and Technology,Shenzhen,518055,China
6.Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials Design,Southern University of Science and Technology,Shenzhen,518055,China

Yao，Mingjia,Ji，Jialin,Li，Xin,等. MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials MatHub-2d: 二维材料输运数据库及其高迁移率二维 半导体材料高通量筛选应用[J]. Science China Materials,2023,66(7):2768-2776.

Yao，Mingjia.,Ji，Jialin.,Li，Xin.,Zhu，Zhenyu.,Ge，Jun Yi.,...&Zhang，Wenqing.(2023).MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials MatHub-2d: 二维材料输运数据库及其高迁移率二维 半导体材料高通量筛选应用.Science China Materials,66(7),2768-2776.

Yao，Mingjia,et al."MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials MatHub-2d: 二维材料输运数据库及其高迁移率二维 半导体材料高通量筛选应用".Science China Materials 66.7(2023):2768-2776.