Theoretical modeling of edge-controlled growth kinetics and structural engineering of 2D-MoSe2

被引：14

作者：

Nayir, Nadire ^{[1
,2
,3
]}

Wang, Yuanxi ^{[2
]}

Ji, Yanzhou ^{[4
]}

Choudhury, Tanushree H. ^{[2
,4
]}

Redwing, Joan M. ^{[2
,4
]}

Chen, Long-Qing ^{[2
,4
]}

Crespi, Vincent H. ^{[2
,5
]}

van Duin, Adri C. T. ^{[1
,2
]}

机构：

[1] Penn State Univ, Dept Mech Engn, University Pk, PA 16802 USA

[2] Penn State Univ, Dimens Crystal Consortium 2DCC, Mat Res Inst, University Pk, PA 16802 USA

[3] Karamanoglu Mehmetbey Univ, Dept Phys, TR-70000 Karaman, Turkey

[4] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[5] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

来源：

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS | 2021年 / 271卷

基金：

美国国家科学基金会;

关键词：

ReaxFF reactive force field; Molecular dynamics; Transition metal dichalcogenides; 2D-MoSe2; DFT; Phase-; Defect-; and strain engineering; Edge-growth; REACTIVE FORCE-FIELD; HIGHLY CRYSTALLINE MOSE2; HYDROGEN EVOLUTION; REAXFF; SHAPE; DEFECTS; BANDGAP; SIZE;

D O I：

10.1016/j.mseb.2021.115263

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We introduce the first reactive force field (ReaxFF) for Mo/Se/H interactions, which enables large-scale molecular dynamics simulations of the synthesis, processing, and characterization of 2D-MoSe2 and whose parameters are trained primarily on first-principles energetics data including both periodic and non-periodic calculations. This new potential elucidates the structural transition from metallic to semiconducting phases, the energetics of various defects, and the Se-vacancy migration barrier. A theoretical model developed based on this potential and the Wulff construction also describes an observed morphology evolution of 2D-MoSe2 domains during growth. Since controllable edge-mediated growth kinetics of 2D-MoSe2 are of great interest to the 2D community, we believe that this new ReaxFF potential trained against the edge formation energies of MoSe2 nanoribbons with different Se coverages will be a powerful complementary tool to experimental studies by simulating the edge-growth kinetics of 2D-MoSe2 at high speed and low cost.

引用

页数：10

共 52 条

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