Zeroes and ones are represented as voltages that switch transistors The square waves are not really perfectly square and take time to transition from 0V to 3.3V (for example).
Transistors get the warmest in the time during a transition from a logical 1 to a logical 0 or 0 to 1.
As we increase the frequency, the square waves spend more time transitioning than either a 1 or 0 and more heat is generated. Also at some point the frequency is too high to allow the transition to switch the transistor in the same clock cycle.
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