Phonons in SiAs: Raman scattering study and DFT calculations

Abstract

We present experimental Raman scattering results on single-crystal silicon monoarsenide (SiAs). Based on a comparison between Raman measurements and first-principles density functional theory calculations, we found evidence that SiAs will occur in a monoclinic crystal structure rather than an orthorhombic one as has been discussed in the literature. Further, we provide a detailed discussion of the vibrational properties of the monoclinic structure

High-pressure melt growth and transport properties of SiP, SiAs, GeP, and GeAs 2D layered semiconductors

“…In the case of SiAs and GeAs, the growth from the melt can be made more difficult by the presence of monoarsenide and diarsenide phases, both congruently melting in the same temperature range, which can grow into one another in the case of composition fluctuations and element segregation. Crystals of SiAs have been grown successfully from the melt under ambient pressure [23], as well as from the vapor phase under vacuum [22]. Only µm-size crystals of GeAs have been obtained so far [13].…”

“…First principle calculations of phase stability in the Si-P system have predicted the existence of at least three new stable Si x P y compounds with a layered structure that could be stable in single atomic layer forms [20]. Bulk crystals of these materials have been seldom if ever grown: SiAs was reported to crystallize from the melt by Sudo [21] and from the vapor phase by Kutzner et al [22]; SiP and SiAs crystals were grown by the physical vapor trans-port (PVT) method [23], but resulted not to crystallize in the expected space group; very recently GeP was reported to grow in crystalline form by using a solution growth method in a flux of Bi and Sn [24]. As a matter of fact, the volatility and the strong reactivity and toxicity of pnictogens require the use of close reactors in order to prevent the vapor phase from escaping.…”

Stability, bonding, and electronic properties of silicon and germanium arsenides

“…Monoclinic SiAs was also observed in implanted silicon specimen . In a recent study, Irmer and co‐workers found evidence that SiAs single crystal has a monoclinic symmetry rather than the orthorhombic one based on their Raman measurements and first‐principles density‐functional theory (DFT) calculations . Wadsten also performed some further preparative and structural studies on the IV–V‐ and IV–V 2 ‐type compounds, such as SiP 2 , SiAs 2 , GeAs 2 , GeP, and GeAs.…”

“…Monoclinic SiAs was also observed in implanted silicon specimen [13,14]. In a recent study, Irmer and co-workers found evidence that SiAs single crystal has a monoclinic symmetry rather than the orthorhombic one based on their Raman measurements and first-principles density-functional theory (DFT) calculations [15].…”

Recent advances in linear and nonlinear Raman spectroscopy. Part VI

“…Phonons in SiAs were determined by Kutzner et al . using Raman scattering and DFT calculations . Maczka and co‐workers published three studies of IR and Raman structural characterizations of the crystals TaWO 5.5 , ASbWO 6 (A═K, Rb, Cs, Tl), and ASbWO 6 −H 2 O (A═H, NH 4 , Li, Na) pyrochlore oxides, BaBi 2 Ta 2 O 9 prepared by a sol–gel process, and K 4 Nb 6 O 17 and K 4 Nb 6 O 17 −3H 2 O single crystals .…”