Table 1.

Summary of calculated defect properties in diamond, hBN, and TMDs

Hosts	Eg (eV)	Defects	Point groups	Defect levels (eV)						EZPL (eV)	S	DW	D (GHz)	τR (μs)
				Spin up			Spin down
				ex	ey	a1	ex	ey	a1
Diamond	5.47	NCVC−1	C3v	1.87	1.87	0.69	4.64	4.64	1.62	2.10	2.93	0.05	2.86	0.014
hBN	5.62	CBVN	C2v	1.53	3.00	5.30	4.76	5.05	5.77	1.71	2.21	0.11	10.77	0.032
MoS2	2.37 (1.98)	MoS	C3v	0.40 (0.18)	0.40 (0.22)	1.80 (1.59)	2.34 (2.10)	2.34 (2.10)	2.35 (2.12)	1.11 (1.09)	0.74	0.48	20.51	37.7
		WS	C3v	0.84 (0.48)	0.84 (0.71)	1.98 (1.89)	2.33 (2.04)	2.33 (2.06)	2.35 (2.09)	0.91 (0.94)	1.47	0.23	13.44	20.5
WS2	2.46 (1.85)	WS	C3v	0.81 (0.44)	0.81 (0.48)	2.04 (1.70)	2.44 (1.94)	2.44 (1.94)	2.46 (1.97)	1.03 (1.01)	1.01	0.36	14.44	14.1
		MoS	C3v	0.38 (0.04)	0.38 (0.06)	1.92 (1.55)	2.44 (1.95)	2.44 (1.96)	2.44 (1.97)	1.22 (1.18)	0.45	0.64	21.65	54.2
MoSe2	2.07 (1.72)	MoSe	C3v	0.27 (0.04)	0.27 (0.06)	1.63 (1.42)	2.04 (1.79)	2.04 (1.79)	2.08 (1.81)	1.08 (1.08)	0.75	0.47	19.13	5.6
		WSe	C3v	0.71 (0.29)	0.71 (0.52)	1.81 (1.57)	2.03 (1.75)	2.03 (1.78)	2.08 (1.80)	0.79 (0.74)	1.95	0.14	12.43	4.2
WSe2	2.15 (1.58)	WSe	C3v	0.69 (0.34)	0.69 (0.35)	1.84 (1.47)	2.10 (1.61)	2.10 (1.62)	2.16 (1.66)	0.88 (0.84)	1.63	0.20	12.88	3.2
		MoSe	C3v	0.25 (−0.03)	0.25 (−0.02)	1.74 (1.35)	2.12 (1.63)	2.12 (1.65)	2.17 (1.66)	1.19 (1.08)	0.50	0.60	19.82	4.7
MoTe2	1.71 (1.39)	MoTe	C3v	0.19 (−0.09)	0.39 (0.01)	1.26 (0.85)	1.66 (1.06)	1.70 (1.23)	1.73 (1.30)	0.49 (0.36)	4.51	0.01	0.47	7.8
		WTe	C3v	1.51 (1.24)	1.51 (1.27)	0.86 (0.60)	1.51 (1.24)	1.51 (1.27)	0.86 (0.60)

Note: Bold numbers indicate occupied states.

All the values in the table were theoretically estimated in this work, and the numbers between parentheses correspond to results with SOC. Defect levels are relative to the VBM. Majority (minority) spin is referred to as spin up (down). The e_x, e_y, and a₁ columns indicate a₁, b₂, and $b_2^{\&\#x00027;}$ for C_BV_N in hBN, respectively⁸⁹. Note that the notations, e_x, e_y, and a₁, are not valid anymore within SOC.