We have studied the electronic properties of molybdenum diselenide （MoSe2） in both bulk and mono- layer （zigzag and armchair） forms using density function theory. The metallic nature of the zigzag MoSe2 （ZMoSe2）...We have studied the electronic properties of molybdenum diselenide （MoSe2） in both bulk and mono- layer （zigzag and armchair） forms using density function theory. The metallic nature of the zigzag MoSe2 （ZMoSe2） nanoribbon and the semiconducting behavior of the armchair MoSe2 （AMoSe2） nanoribbon have been explored us- ing a band structure calculated using self-consistent calculations. We have also studied the variation in the bandgap in the presence of a small amount of strain （uniaxial, biaxial）. The effect of tensile strain has been investigated and shifts in the conduction band and valance band have been observed with different amounts of applied strain.展开更多
文摘We have studied the electronic properties of molybdenum diselenide （MoSe2） in both bulk and mono- layer （zigzag and armchair） forms using density function theory. The metallic nature of the zigzag MoSe2 （ZMoSe2） nanoribbon and the semiconducting behavior of the armchair MoSe2 （AMoSe2） nanoribbon have been explored us- ing a band structure calculated using self-consistent calculations. We have also studied the variation in the bandgap in the presence of a small amount of strain （uniaxial, biaxial）. The effect of tensile strain has been investigated and shifts in the conduction band and valance band have been observed with different amounts of applied strain.
