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

Mohammad Rezwan HabibState Key Laboratory of Silicon Materials, College of Information Science & Electronic Engineering Zhejiang University Hangzhou 310027 P. R. ChinaWeijia WangState Key Laboratory of Silicon Materials, College of Information Science & Electronic Engineering Zhejiang University Hangzhou 310027 P. R. ChinaAfzal KhanState Key Laboratory of Silicon Materials, School of Materials Science and Engineering Zhejiang University Hangzhou 310027 P. R. ChinaYahya KhanState Key Laboratory of Silicon Materials, College of Information Science & Electronic Engineering Zhejiang University Hangzhou 310027 P. R. ChinaSk Md ObaidullaState Key Laboratory of Silicon Materials, College of Information Science & Electronic Engineering Zhejiang University Hangzhou 310027 P. R. ChinaXiaodong PiState Key Laboratory of Silicon Materials, School of Materials Science and Engineering Zhejiang University Hangzhou 310027 P. R. ChinaMingsheng XuCollege of Big Data and Information Engineering Guizhou University Guiyang 550025 P. R. China

2020en

ABI

Annotatsiya

Abstract 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 MoSe 2 and WSe 2 , 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 MX 2 in MX 2 /pentacene (M = Mo, W; X = S, Se) heterostructures, while the change of work function in MX 2 /PTCDA (M = Mo, W; X = S, Se) is negligible (order of 0.1 eV) in comparison with pure monolayer MX 2 . This study will be helpful to design high‐performance optoelectronic devices based on TMDs and organic semiconductors.

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Identifikatorlar

DOI: 10.1002/adts.202000045

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