Modeling for Structural Engineering and Synthesis of Two-Dimensional WSe2 Using a Newly Developed ReaxFF Reactive Force Field

被引:25
作者
Nayir, Nadire [1 ,2 ,3 ]
Wang, Yuanxi [2 ,4 ]
Shabnam, Sharmin [1 ]
Hickey, Danielle Reifsnyder [2 ,5 ]
Miao, Leixin [5 ]
Zhang, Xiaotian [5 ]
Bachu, Saiphaneendra [5 ]
Alem, Nasim [2 ,5 ]
Redwing, Joan [2 ,5 ]
Crespi, Vincent H. [2 ,4 ]
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, 2 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 Phys, University Pk, PA 16802 USA
[5] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
基金
美国国家科学基金会;
关键词
TRANSITION-METAL DICHALCOGENIDES; EDGE-CONTROLLED GROWTH; BAND-GAP; PHASE-TRANSITION; MONOLAYER MOS2; WS2; DYNAMICS; GRAPHENE; ENERGY; SIMULATIONS;
D O I
10.1021/acs.jpcc.0c09155
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Atomistic simulation techniques have become an indispensable tool to acquire a fundamental understanding of growth and structural characteristics of two-dimensional (2D) materials of interest, thereby accelerating experimental research in the same field. A new ReaxFF reactive force field presented here is the first comprehensive empirical potential that is explicitly designed to capture the most prominent features of 2D WSe2 solid-phase chemistry, such as defect formation as a function of local geometry and chalcogen chemical potential, vacancy migration and phase transition, thus enabling cost-effective and reliable characterization of 2D WSe2 at large length scales and time scales much longer than what is accessible by first-principles theory. This potential, validated using extensive first-principles energetics data on both periodic and nonperiodic systems and experimental measurements, can accurately the mechanochemical coupling between monolayer deformations and vacancy energetics, providing valuable atomistic insights into the morphological evolution of a monolayer in different environments in terms of loading conditions and various concentrations and distributions of defects. Since understanding how growth is affected by the local chemical environment is vital to fabricating efficient and functional atomically thin 2D WSe2, the new ReaxFF description enables investigations of edge-controlled growth of single crystals of 2D WSe2 using reactive environments closely matching experimental conditions at a low computational cost.
引用
收藏
页码:28285 / 28297
页数:13
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