It is scientifically significant to realize monolayer MoS
2-based magnetic semiconductors and to regulate the spin states of MoS
2 for the development and application of two-dimensional (2
D) spintronic devices. In this work, we systematically studied the effects of biaxial strain on the electronic structure, magnetic and optical properties of Co doped monolayer MoS
2 (Co
Mo) systems using the first-principles calculations based on density functional theory (DFT). Our results indicate that the electronic structure, magnetic and optical properties of Co
Mo systems are closely related to biaxial strain. First, strain regulates the energy level sequences of Co-d orbitals. The electronic configurations vary with strains as follows:
a+
a-
e1+
e1-
e2+
e2- for strains between -9% and -6%,
a+
e1+
a-
e2+
e1-
e2- for -5% to -4%,
e1+
e2+
a+
a-
e1-
e2- for -3% to 0%,
a+
e1+
e2+
a-
e1-
e2- for 1% to 6%, and
e1+
a+
a-
e1-
e2+
e2- for 7% to 9%, respectively. Second, strain influences the occupancy of Co-d orbitals, thereby affecting the magnetic properties. In the strain range of -9%—-6%, the Co
Mo systems exhibit a local magnetic moment of 1.00
μB, and the coupling between such two moments is ferromagnetic (FM). Within the strain range of -5%—9%, the Co
Mo systems produce a magnetic moment of 3.00
μB, and the coupling between the magnetic moments is antiferromagnetic (AFM) in the range of -5%—-4%, translates to FM states in the range of -3%— 6%, and then changes to AFM states within range of 7%—9%. Among them, the FM coupling strength of the Co
Mo system is strongest at 3% strain, which is favorable for achieving a high Curie temperature (
TC) in MoS
2-based magnetic semiconductors. These oscillatory magnetic interactions are attributed to the d-p-d superexchange and d-d direct-exchange mechanisms. Third, tensile strain enhances the optical properties of Co
Mo systems. Compared to undoped MoS
2, the increased complex dielectric function in the low-energy light region enhances the valence electron transition probability and the separation efficiency of photogenerated electron-hole pairs, leading to a significant improvement in photocatalytic performance for the Co
Mo doped systems. Moreover, the impurity energy levels introduced by Co are located in the band-gap, which reduces the energy for valence electrons to transition to empty bands, thereby increasing photon absorption in the visible and infrared regions in Co
Mo doped systems. Meanwhile, the absorption edge undergoes a red shift, and tensile strain further improves the optical performance of the Co doped monolayer MoS
2 systems in the visible and infrared regions. Finally, dynamic stability analysis under strain reveals that Co
Mo systems are unstable as strain in the range of -9%—-4%. Combined with the magnetic, optical properties, and structural stability of Co
Mo systems, the strain should be in the range of 1%—6%. The results presented here provide a novel approach for fabricating MoS
2-based magnetic semiconductors with superior optical properties.