Theoretical Study of Interfacial and Electronic Properties of Transition Metal Dichalcogenides and Organic Molecules Based van der Waals Heterostructures

被引：33

作者：

Habib, Mohammad Rezwan ^{[1
]}

Wang, Weijia ^{[1
]}

Khan, Afzal ^{[2
]}

Khan, Yahya ^{[1
]}

Obaidulla, Sk Md ^{[1
]}

Pi, Xiaodong ^{[2
]}

Xu, Mingsheng ^{[1
,3
]}

机构：

[1] Zhejiang Univ, Coll Informat Sci & Elect Engn, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China

[2] Zhejiang Univ, Sch Mat Sci & Engn, State Key Lab Silicon Mat, Hangzhou 310027, Peoples R China

[3] Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Peoples R China

来源：

ADVANCED THEORY AND SIMULATIONS | 2020年 / 3卷 / 06期

基金：

中国国家自然科学基金;

关键词：

DFT calculations; interfaces; organic semiconductors; transition metal dichalcogenides; van der Waals heterostructures; TOTAL-ENERGY CALCULATIONS; TRANSISTORS;

D O I：

10.1002/adts.202000045

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Heterostructures built from 2D materials and organic semiconductors offer a unique platform for addressing many fundamental physics and construction of functional devices. Interfaces play a crucial role in tailoring the heterostructure properties. Here, density functional theory computations are performed to explore the interfacial properties of heterostructures made of group VI transition metal dichalcogenides (TMD) and organic molecules such as perylene tetracarboxylic dianhydride (PTCDA) and pentacene. First principle calculations predict that the organic pentacene layer exhibits covalent interfacing with MoSe2 and WSe2, while the interface of other studied TMD/organic heterostructures form van der Waals (vdW) interfaces. Owing to the different molecular geometry of PTCDA and pentacene in their respective heterostructures, the work function can be modulated of the order of 1.0 eV in comparison with pure monolayer MX2 in MX2/pentacene (M = Mo, W; X = S, Se) heterostructures, while the change of work function in MX2/PTCDA (M = Mo, W; X = S, Se) is negligible (order of 0.1 eV) in comparison with pure monolayer MX2. This study will be helpful to design high-performance optoelectronic devices based on TMDs and organic semiconductors.

引用

页数：10

共 45 条

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