Accurate first-principles simulation for the response of 2D chemiresistive gas sensors  

作　　者：Shuwei Li Liang Zhang 

机构地区：[1]Center for Combustion Energy,Tsinghua University,100084 Beijing,China [2]School of Vehicle and Mobility,Tsinghua University,100084 Beijing,China [3]State Key Laboratory of Intelligent Green Vehicle and Mobility,Tsinghua University,100084 Beijing,China

出　　处：《npj Computational Materials》2024年第1期1818-1824,共7页计算材料学(英文)

基　　金：supported by the National Natural Science Foundation of China(22373055);State Key Laboratory of Intelligent Green Vehicle and Mobility under Project No.ZZ2023-063,Tsinghua University Initiative Scientific Research Program and Center of High Performance Computing.

摘　　要：The realmof chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional(2D)materials.The advancement of high-performance 2D gas sensing materials necessitates a quantitative theoretical method capable of accurately predicting their response.In this context,we present our first-principles framework for calculating the response of 2D materials,incorporating both carrier concentration and mobility.

关 键 词：MATERIALS PRINCIPLES CALCULATING 

分 类 号：TP2[自动化与计算机技术—检测技术与自动化装置]