Table 2 Formation energy (E_F, eV per formula unit) and band gap (E_G, eV) of layered 1T and 3R structures of PtX₂ (X = S, Se, Te)

Chalcogen (X)		1		2		3		4		5		6		8		10
Chalcogen (X)		1T	3R	1T	3R	1T	3R	1T	3R	1T	3R	1T	3R	1T	3R	1T	3R
S	E_F	−5.24	−5.24	−5.29	−5.28	−5.31	−5.29	−5.31	−5.3	−5.32	−5.31	−5.32	−5.31	−5.33	−5.31	−5.33	−5.31
S	E_G	1.68	1.68	0.82	1.22	0.67	1.12	0.55	1.06	0.47	1.02	0.41	1	0.34	0.97	0.3	0.95
Se	E_F	−4.88	−4.88	−4.94	−4.94	−4.96	−4.95	−4.98	−4.96	−4.98	−4.96	−4.99	−4.965	−4.99	−4.97	−5	−4.97
Se	E_G	1.18	1.18	0.21	0.65	−0.08	0.47	−0.29	0.36	−0.43	0.29	−0.53	0.25	−0.64	0.2	−0.71	0.18
Te	E_F	−4.65	−4.65	−4.73	−4.71	−4.76	−4.73	−4.77	−4.75	−4.78	−4.75	−4.79	−4.756	−4.8	−4.76	−4.8	−4.77
Te	E_G	0.4	0.4	−0.51	−0.34	−0.94	−0.67	−1.06	−0.94	−1.06	−1.07	−1.09	−1.13	−1.17	−1.22	−1.19	−1.28

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