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Structural, Electronic, and Optical Properties of Hexagonal XC 6 (X=N, P, As, and Sb) Monolayers
Author(s) -
Zhang Wei,
Chai Changchun,
Fan Qingyang,
Song Yanxing,
Yang Yintang
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100055
Subject(s) - monolayer , semiconductor , band gap , ab initio , materials science , lone pair , crystallography , ab initio quantum chemistry methods , electronic structure , absorption edge , chemistry , computational chemistry , nanotechnology , molecule , optoelectronics , organic chemistry
Based on first‐principles calculations, a novel family of two‐dimensional (2D) IV–V compounds, XC 6 (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp 2 hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp 3 hybridized with one 2 p z orbital filled with lone pair electrons. NC 6 , PC 6 , AsC 6 and SbC 6 monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC 6 , AsC 6 and SbC 6 monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well‐located band edge positions make XC 6 monolayers potential materials for photocatalytic water splitting. XC 6 family members also have high absorption coefficients (∼10 5 cm −1 ) in the ultraviolet region and higher electron mobilities (∼10 3 cm 2 V −1 s −1 ) than many known 2D semiconductors.