First-principles study of SiC and GeC monolayers with adsorbed non-metal atoms

Abstract

Possible adsorption sites and stable atomic structure of the H-, O-, and F-adsorbed SiC and GeC monolayers.

Interfacial Electronic States of GeC/g‐C3N4 van der Waal Heterostructure with Promising Photocatalytic Activity via Hydrogenation

“…The computed lattice parameters of GeC, GeCH 2 and g-C 3 N 4 are 3.243, 3.257 and 4.784 Å, respectively (Table 1), which agreed with previous results. [73,74] The optimized GeÀ C bond distance in the monolayer GeC and GeCH 2 is 1.988 and 1.977 Å, and monolayer g-C 3 N 4 has a CÀ N 1 and CÀ N 2 bond length of 1.463 and 1.326 Å, respectively, and all the atoms are in the same plane. This agrees with earlier reported bond lengths of 1.47 and 1.34 Å, respectively.…”

Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC2

“…21,32 In addition to the above methods, surface functionalization is also a very important approach for modifying the electronic properties of many 2D materials, such as tetrahex-carbon, 33 C568, 34 graphene, [35][36][37][38] other allotropes of carbon, 39 etc. Atomic species, such as hydrogen (H), fluorine (F), chlorine (Cl), and oxygen (O) atoms, 12,[40][41][42] are generally used to modify the covalent bonds of g-GeC and result in materials possessing very unusual properties such that 2D GeC can be used in magnetic devices 12,40 or the optical response expands to the visible 41 or near-ultraviolet light 42 region. To broaden the application fields of the newly proposed semiconductor, the effects of H/F atom adsorption on the electronic properties of th-GeC 2 have been studied and the underlying mechanism is also analyzed and discussed in detail in this paper.…”