Coupled Insights into Structural, Electronic, and Optical Properties of GeTMS₃(TM=Sc, Fe, Zn) Sulfide Perovskite across Different Phases: Ab Initio Study

Table 1

Structure and optimized lattice constants for GeTMS₃ in different phases.

Structure	Phase space group	a (Å)	b (Å)	c (Å)	RMT
					Ge	TM	S
GeScS3	221-Pm-3m	4.901	4.901	4.901	2.0	1.6	1.6
	127-P4/mbm	6.416	6.416	5.186	1.8	1.8	1.7
	62-Pnma	6.624	9.150	6.407	1.8	2.1	1.6
GeFeS3	221-Pm-3m	4.536	4.536	4.536	1.8	2.0	1.7
	127-P4/mbm	6.109	6.109	4.608	1.8	1.8	1.7
	62-Pnma	6.528	9.222	6.230	1.8	2.1	1.6
GeZnS3	221-Pm-3m	4.671	4.671	4.671	1.8	2.1	1.8
	127-P4/mbm	6.109	6.109	5.262	1.8	1.8	1.8
	62-Pnma	6.624	9.220	6.252	1.9	2.1	1.7