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Rich p-type-doping phenomena in boron-substituted silicene systems.

ABSTRACT: The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2p _z -3p _z and [2s, 2p _x , 2p _y ]-[3s, 3p _x , 3p _y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/? bands/? bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

SUBMITTER: Pham HD

PROVIDER: S-EPMC7813228 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Rich p-type-doping phenomena in boron-substituted silicene systems.

Pham Hai Duong HD Su Wu-Pei WP Nguyen Thi Dieu Hien TDH Tran Ngoc Thanh Thuy NTT Lin Ming-Fa MF

Royal Society open science 20201202 12

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2p z -3p z and [2s, 2p x , 2p y ]-[3s, ...[more]

PMID: 33489254

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