Single-molecule device: Sn-phthalocyanine on an in-plane hBN-graphene heterostructure

Mohammed Ghadiyali; Shubham Tyagi; Udo Schwingenschlögl

doi:10.1016/j.mser.2025.100930

Single-molecule device: Sn-phthalocyanine on an in-plane hBN-graphene heterostructure

Mohammed Ghadiyali, Shubham Tyagi, Udo Schwingenschlögl^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Single-molecule devices can reach the physical limits of miniaturization and data storage density. Employing first-principles calculations and the non-equilibrium Green's function method, we investigate Sn-phthalocyanine (SnPc) on an in-plane hBN-graphene heterostructure. The Sn atom can protrude to both sides of Pc (away from and toward the in-plane hBN-graphene heterostructure) and transformation between these two states is possible by means of the tip of a scanning tunneling microscope. We find that the difference in conductance between the two states provides an excellent switching ratio, which can be further enhanced by application of an in-plane bias and by gating.

Original language	English (US)
Article number	100930
Journal	Materials Science and Engineering R: Reports
Volume	163
DOIs	https://doi.org/10.1016/j.mser.2025.100930
State	Published - Apr 2025

Keywords

Data storage
First-principles calculation
Non-equilibrium Green's function method
Single-molecule device

ASJC Scopus subject areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

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10.1016/j.mser.2025.100930

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title = "Single-molecule device: Sn-phthalocyanine on an in-plane hBN-graphene heterostructure",

abstract = "Single-molecule devices can reach the physical limits of miniaturization and data storage density. Employing first-principles calculations and the non-equilibrium Green's function method, we investigate Sn-phthalocyanine (SnPc) on an in-plane hBN-graphene heterostructure. The Sn atom can protrude to both sides of Pc (away from and toward the in-plane hBN-graphene heterostructure) and transformation between these two states is possible by means of the tip of a scanning tunneling microscope. We find that the difference in conductance between the two states provides an excellent switching ratio, which can be further enhanced by application of an in-plane bias and by gating.",

keywords = "Data storage, First-principles calculation, Non-equilibrium Green's function method, Single-molecule device",

author = "Mohammed Ghadiyali and Shubham Tyagi and Udo Schwingenschl{\"o}gl",

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year = "2025",

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doi = "10.1016/j.mser.2025.100930",

language = "English (US)",

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T2 - Sn-phthalocyanine on an in-plane hBN-graphene heterostructure

AU - Ghadiyali, Mohammed

AU - Tyagi, Shubham

AU - Schwingenschlögl, Udo

PY - 2025/4

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N2 - Single-molecule devices can reach the physical limits of miniaturization and data storage density. Employing first-principles calculations and the non-equilibrium Green's function method, we investigate Sn-phthalocyanine (SnPc) on an in-plane hBN-graphene heterostructure. The Sn atom can protrude to both sides of Pc (away from and toward the in-plane hBN-graphene heterostructure) and transformation between these two states is possible by means of the tip of a scanning tunneling microscope. We find that the difference in conductance between the two states provides an excellent switching ratio, which can be further enhanced by application of an in-plane bias and by gating.

AB - Single-molecule devices can reach the physical limits of miniaturization and data storage density. Employing first-principles calculations and the non-equilibrium Green's function method, we investigate Sn-phthalocyanine (SnPc) on an in-plane hBN-graphene heterostructure. The Sn atom can protrude to both sides of Pc (away from and toward the in-plane hBN-graphene heterostructure) and transformation between these two states is possible by means of the tip of a scanning tunneling microscope. We find that the difference in conductance between the two states provides an excellent switching ratio, which can be further enhanced by application of an in-plane bias and by gating.

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KW - First-principles calculation

KW - Non-equilibrium Green's function method

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DO - 10.1016/j.mser.2025.100930

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JO - Materials Science and Engineering R: Reports

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Single-molecule device: Sn-phthalocyanine on an in-plane hBN-graphene heterostructure

Abstract

Keywords

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