Electronic and Magnetic Properties of Defected Monolayer WSe2 with Vacancies

Table 1 The calculation results for monolayer WSe₂ with V_Se, V_Se-Se, V_Se2, V_W, V_W2, V_WSe3, and V_WSe6 vacancies

	1H-WSe₂	V_Se	V_{Se ‐ Se}	V_Se2	V_W	V_W2	V_WSe3	V_WSe6
d_W ‐ W (Å)	3.31	3.08	2.79	3.07	3.33	3.32	3.37	2.73^a/3.75^b
E_gap (eV)	1.54	1.18	1.15	1.02	0.18	0.19 ^c	0.76	0.1
M_tot ( μ_B)	0	0	0	0	0	2	0	6
E_form (eV)	–	2.66	4.7	5.39	5.35	9.43	8.85	16.55

d_W ‐ W the averaged W-W distances around the vacancy; E_gap and M_tot the energy gaps and total magnetic moments, respectively; E_form the formation energy. The calculation results for the perfect 1H-WSe₂ are also listed.
^{a, b}The W-W distance between the neighboring W atoms at the corners and at the edges around the V_WSe6, respectively
^cThe energy gap for the half-metal